(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C27H27N3O4 — CID 124775003

IUPAC(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C27H27N3O4/c1-16-25(28-26(31)23-19-11-12-20(14-19)24(23)27(32)33)17(2)30(29-16)15-18-7-6-10-22(13-18)34-21-8-4-3-5-9-21/h3-13,19-20,23-24H,14-15H2,1-2H3,(H,28,31)(H,32,33)/t19-,20-,23-,24+/m0/s1
InChIKeyTWCJORORZJHYNN-NVXDSCFRSA-N
MW457.53 g/mol
LogP4.80
Rot. Bonds7

About (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124775003) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124775003
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C27H27N3O4/c1-16-25(28-26(31)23-19-11-12-20(14-19)24(23)27(32)33)17(2)30(29-16)15-18-7-6-10-22(13-18)34-21-8-4-3-5-9-21/h3-13,19-20,23-24H,14-15H2,1-2H3,(H,28,31)(H,32,33)/t19-,20-,23-,24+/m0/s1
InChIKeyTWCJORORZJHYNN-NVXDSCFRSA-N
XLogP4.80
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate
CID 5184450
(1R,2S,3S,4R)-3-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98274064
(1R,2R,3R,4R)-3-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715497
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19679536
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491701
(1R,2R,3S,4R)-3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124864826
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclobutanecarboxamide
CID 35592842
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19679493
1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504909
(E)-3-(2-chloro-6-fluorophenyl)-N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 6003432
1-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679507
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22203126

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124775003) is (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is TWCJORORZJHYNN-NVXDSCFRSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-16-25(28-26(31)23-19-11-12-20(14-19)24(23)27(32)33)17(2)30(29-16)15-18-7-6-10-22(13-18)34-21-8-4-3-5-9-21/h3-13,19-20,23-24H,14-15H2,1-2H3,(H,28,31)(H,32,33)/t19-,20-,23-,24+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124775003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).