4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one

C95H109N11O11 — CID 157279360

IUPAC4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one
SMILESCC1=NN(CC(=O)C2=CC=CC2)C(=O)C1(C)[C@@H]1CC2CCC1C2.CC1=NN(CC(=O)C2=CC=CC2)C(=O)[C@@]1(C)C1CC2CCC1C2.CC1=NN(CC(=O)c2ccc[nH]2)C(=O)C1(C)[C@H]1CC2CCC1C2.CC1=NN(CC(=O)c2ccccc2)C(=O)C1(C)c1ccccc1.COc1ccc(C2(C)C(=O)N(CC(=O)c3ccccc3)N=C2C)cc1
InChIInChI=1S/C20H20N2O3.2C19H24N2O2.C19H18N2O2.C18H23N3O2/c1-14-20(2,16-9-11-17(25-3)12-10-16)19(24)22(21-14)13-18(23)15-7-5-4-6-8-15;2*1-12-19(2,16-10-13-7-8-15(16)9-13)18(23)21(20-12)11-17(22)14-5-3-4-6-14;1-14-19(2,16-11-7-4-8-12-16)18(23)21(20-14)13-17(22)15-9-5-3-6-10-15;1-11-18(2,14-9-12-5-6-13(14)8-12)17(23)21(20-11)10-16(22)15-4-3-7-19-15/h4-12H,13H2,1-3H3;2*3-5,13,15-16H,6-11H2,1-2H3;3-12H,13H2,1-2H3;3-4,7,12-14,19H,5-6,8-10H2,1-2H3/t;13?,15?,16?,19-;13?,15?,16-,19?;;12?,13?,14-,18?/m.11.0/s1
InChIKeyAZMCFTOAQQKKSB-LRQUAMMLSA-N
MW1580.98 g/mol
LogP15.16
Rot. Bonds21

About 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one

4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one (PubChem CID 157279360) has the molecular formula C95H109N11O11 and a molecular weight of 1580.98 g/mol. Its IUPAC name is 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one
PubChem CID157279360
Molecular FormulaC95H109N11O11
Molecular Weight1580.98 g/mol
Exact Mass1579.83
IUPAC Name4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one
SMILESCC1=NN(CC(=O)C2=CC=CC2)C(=O)C1(C)[C@@H]1CC2CCC1C2.CC1=NN(CC(=O)C2=CC=CC2)C(=O)[C@@]1(C)C1CC2CCC1C2.CC1=NN(CC(=O)c2ccc[nH]2)C(=O)C1(C)[C@H]1CC2CCC1C2.CC1=NN(CC(=O)c2ccccc2)C(=O)C1(C)c1ccccc1.COc1ccc(C2(C)C(=O)N(CC(=O)c3ccccc3)N=C2C)cc1
InChIInChI=1S/C20H20N2O3.2C19H24N2O2.C19H18N2O2.C18H23N3O2/c1-14-20(2,16-9-11-17(25-3)12-10-16)19(24)22(21-14)13-18(23)15-7-5-4-6-8-15;2*1-12-19(2,16-10-13-7-8-15(16)9-13)18(23)21(20-12)11-17(22)14-5-3-4-6-14;1-14-19(2,16-11-7-4-8-12-16)18(23)21(20-14)13-17(22)15-9-5-3-6-10-15;1-11-18(2,14-9-12-5-6-13(14)8-12)17(23)21(20-11)10-16(22)15-4-3-7-19-15/h4-12H,13H2,1-3H3;2*3-5,13,15-16H,6-11H2,1-2H3;3-12H,13H2,1-2H3;3-4,7,12-14,19H,5-6,8-10H2,1-2H3/t;13?,15?,16?,19-;13?,15?,16-,19?;;12?,13?,14-,18?/m.11.0/s1
InChIKeyAZMCFTOAQQKKSB-LRQUAMMLSA-N
XLogP15.16
TPSA273.72 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.98
LogP ≤ 515.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one?
The IUPAC name of 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one (CID 157279360) is 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one.
What is the SMILES notation for 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one?
The canonical SMILES for 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one is CC1=NN(CC(=O)C2=CC=CC2)C(=O)C1(C)[C@@H]1CC2CCC1C2.CC1=NN(CC(=O)C2=CC=CC2)C(=O)[C@@]1(C)C1CC2CCC1C2.CC1=NN(CC(=O)c2ccc[nH]2)C(=O)C1(C)[C@H]1CC2CCC1C2.CC1=NN(CC(=O)c2ccccc2)C(=O)C1(C)c1ccccc1.COc1ccc(C2(C)C(=O)N(CC(=O)c3ccccc3)N=C2C)cc1.
What is the InChIKey of 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one?
The InChIKey is AZMCFTOAQQKKSB-LRQUAMMLSA-N. The full InChI is InChI=1S/C20H20N2O3.2C19H24N2O2.C19H18N2O2.C18H23N3O2/c1-14-20(2,16-9-11-17(25-3)12-10-16)19(24)22(21-14)13-18(23)15-7-5-4-6-8-15;2*1-12-19(2,16-10-13-7-8-15(16)9-13)18(23)21(20-12)11-17(22)14-5-3-4-6-14;1-14-19(2,16-11-7-4-8-12-16)18(23)21(20-14)13-17(22)15-9-5-3-6-10-15;1-11-18(2,14-9-12-5-6-13(14)8-12)17(23)21(20-11)10-16(22)15-4-3-7-19-15/h4-12H,13H2,1-3H3;2*3-5,13,15-16H,6-11H2,1-2H3;3-12H,13H2,1-2H3;3-4,7,12-14,19H,5-6,8-10H2,1-2H3/t;13?,15?,16?,19-;13?,15?,16-,19?;;12?,13?,14-,18?/m.11.0/s1.
What are the key properties of 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one?
4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one has a molecular weight of 1580.98 g/mol, XLogP of 15.16, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrazol-3-one;4,5-dimethyl-2-phenacyl-4-phenylpyrazol-3-one;4-(4-methoxyphenyl)-4,5-dimethyl-2-phenacylpyrazol-3-one is sourced from PubChem (CID 157279360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).