3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine

C52H67Cl2N7O10 — CID 157139313

IUPAC3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine
SMILESCC(C)C[C@@H](C(=O)Cc1ccn(C[C@@H]2COC(C)(C)O2)n1)N1CC(Oc2ccccc2Cl)=CC1=O.CC(C)C[C@@H](C(=O)O)N1CC(Cc2ccccc2Cl)=CC1=O.CC1(C)OC[C@@H](Cn2ccc(N)n2)O1
InChIInChI=1S/C26H32ClN3O5.C17H20ClNO3.C9H15N3O2/c1-17(2)11-22(30-15-19(13-25(30)32)34-24-8-6-5-7-21(24)27)23(31)12-18-9-10-29(28-18)14-20-16-33-26(3,4)35-20;1-11(2)7-15(17(21)22)19-10-12(9-16(19)20)8-13-5-3-4-6-14(13)18;1-9(2)13-6-7(14-9)5-12-4-3-8(10)11-12/h5-10,13,17,20,22H,11-12,14-16H2,1-4H3;3-6,9,11,15H,7-8,10H2,1-2H3,(H,21,22);3-4,7H,5-6H2,1-2H3,(H2,10,11)/t20-,22+;15-;7-/m101/s1
InChIKeyAJZSTIVBBCGXTC-AYMFSFEESA-N
MW1021.05 g/mol
LogP7.79
Rot. Bonds18

About 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine

3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine (PubChem CID 157139313) has the molecular formula C52H67Cl2N7O10 and a molecular weight of 1021.05 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine
PubChem CID157139313
Molecular FormulaC52H67Cl2N7O10
Molecular Weight1021.05 g/mol
Exact Mass1019.43
IUPAC Name3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine
SMILESCC(C)C[C@@H](C(=O)Cc1ccn(C[C@@H]2COC(C)(C)O2)n1)N1CC(Oc2ccccc2Cl)=CC1=O.CC(C)C[C@@H](C(=O)O)N1CC(Cc2ccccc2Cl)=CC1=O.CC1(C)OC[C@@H](Cn2ccc(N)n2)O1
InChIInChI=1S/C26H32ClN3O5.C17H20ClNO3.C9H15N3O2/c1-17(2)11-22(30-15-19(13-25(30)32)34-24-8-6-5-7-21(24)27)23(31)12-18-9-10-29(28-18)14-20-16-33-26(3,4)35-20;1-11(2)7-15(17(21)22)19-10-12(9-16(19)20)8-13-5-3-4-6-14(13)18;1-9(2)13-6-7(14-9)5-12-4-3-8(10)11-12/h5-10,13,17,20,22H,11-12,14-16H2,1-4H3;3-6,9,11,15H,7-8,10H2,1-2H3,(H,21,22);3-4,7H,5-6H2,1-2H3,(H2,10,11)/t20-,22+;15-;7-/m101/s1
InChIKeyAJZSTIVBBCGXTC-AYMFSFEESA-N
XLogP7.79
TPSA202.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.05
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine?
The IUPAC name of 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine (CID 157139313) is 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine.
What is the SMILES notation for 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine?
The canonical SMILES for 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine is CC(C)C[C@@H](C(=O)Cc1ccn(C[C@@H]2COC(C)(C)O2)n1)N1CC(Oc2ccccc2Cl)=CC1=O.CC(C)C[C@@H](C(=O)O)N1CC(Cc2ccccc2Cl)=CC1=O.CC1(C)OC[C@@H](Cn2ccc(N)n2)O1.
What is the InChIKey of 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine?
The InChIKey is AJZSTIVBBCGXTC-AYMFSFEESA-N. The full InChI is InChI=1S/C26H32ClN3O5.C17H20ClNO3.C9H15N3O2/c1-17(2)11-22(30-15-19(13-25(30)32)34-24-8-6-5-7-21(24)27)23(31)12-18-9-10-29(28-18)14-20-16-33-26(3,4)35-20;1-11(2)7-15(17(21)22)19-10-12(9-16(19)20)8-13-5-3-4-6-14(13)18;1-9(2)13-6-7(14-9)5-12-4-3-8(10)11-12/h5-10,13,17,20,22H,11-12,14-16H2,1-4H3;3-6,9,11,15H,7-8,10H2,1-2H3,(H,21,22);3-4,7H,5-6H2,1-2H3,(H2,10,11)/t20-,22+;15-;7-/m101/s1.
What are the key properties of 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine?
3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine has a molecular weight of 1021.05 g/mol, XLogP of 7.79, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-1-[(3S)-1-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-5-methyl-2-oxohexan-3-yl]-2H-pyrrol-5-one;(2S)-2-[3-[(2-chlorophenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid;1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-amine is sourced from PubChem (CID 157139313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).