1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid

C20H23N3O4 — CID 125149906

IUPAC1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)N[C@@H]2CCC[C@@H]3OCC[C@H]32)cc1
InChIInChI=1S/C20H23N3O4/c1-12-16(20(25)26)11-21-23(12)14-7-5-13(6-8-14)19(24)22-17-3-2-4-18-15(17)9-10-27-18/h5-8,11,15,17-18H,2-4,9-10H2,1H3,(H,22,24)(H,25,26)/t15-,17+,18-/m0/s1
InChIKeyXPVIPDGFDPGVPT-JQHSSLGASA-N
MW369.42 g/mol
LogP2.57
Rot. Bonds4

About 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid

1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 125149906) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID125149906
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)N[C@@H]2CCC[C@@H]3OCC[C@H]32)cc1
InChIInChI=1S/C20H23N3O4/c1-12-16(20(25)26)11-21-23(12)14-7-5-13(6-8-14)19(24)22-17-3-2-4-18-15(17)9-10-27-18/h5-8,11,15,17-18H,2-4,9-10H2,1H3,(H,22,24)(H,25,26)/t15-,17+,18-/m0/s1
InChIKeyXPVIPDGFDPGVPT-JQHSSLGASA-N
XLogP2.57
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 154769440
5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid
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5-methyl-1-[4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]pyrazole-4-carboxylic acid
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cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 146107820
5-methyl-1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 75383497
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 75445979
N-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
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1-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 154743231
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294
N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide
CID 100910792
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid (CID 125149906) is 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N[C@@H]2CCC[C@@H]3OCC[C@H]32)cc1.
What is the InChIKey of 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is XPVIPDGFDPGVPT-JQHSSLGASA-N. The full InChI is InChI=1S/C20H23N3O4/c1-12-16(20(25)26)11-21-23(12)14-7-5-13(6-8-14)19(24)22-17-3-2-4-18-15(17)9-10-27-18/h5-8,11,15,17-18H,2-4,9-10H2,1H3,(H,22,24)(H,25,26)/t15-,17+,18-/m0/s1.
What are the key properties of 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 125149906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).