5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid

C27H29N3O5 — CID 172811869

IUPAC5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(C(=O)CCC3CCOCC3)cc2)cc1
InChIInChI=1S/C27H29N3O5/c1-18-2-7-22(8-3-18)26(32)28-25-16-23(27(33)34)29-30(25)17-20-4-9-21(10-5-20)24(31)11-6-19-12-14-35-15-13-19/h2-5,7-10,16,19H,6,11-15,17H2,1H3,(H,28,32)(H,33,34)
InChIKeySHAYUZAUQSDAOB-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.58
Rot. Bonds9

About 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid

5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid (PubChem CID 172811869) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid
PubChem CID172811869
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(C(=O)CCC3CCOCC3)cc2)cc1
InChIInChI=1S/C27H29N3O5/c1-18-2-7-22(8-3-18)26(32)28-25-16-23(27(33)34)29-30(25)17-20-4-9-21(10-5-20)24(31)11-6-19-12-14-35-15-13-19/h2-5,7-10,16,19H,6,11-15,17H2,1H3,(H,28,32)(H,33,34)
InChIKeySHAYUZAUQSDAOB-UHFFFAOYSA-N
XLogP4.58
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
ethyl 5-[(4-methylbenzoyl)amino]-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 175125228
1-benzyl-N-methyl-5-[3-(oxan-4-yl)propanoyl]-2-oxopyridine-3-carboxamide
CID 160654627
1-[4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxan-4-yl)propan-1-one
CID 146979549
1-[(4-methylphenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 82300416
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
4-methyl-N-(oxan-4-ylmethyl)benzamide
CID 110736358
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 131926858
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 112797938
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid (CID 172811869) is 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(C(=O)CCC3CCOCC3)cc2)cc1.
What is the InChIKey of 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is SHAYUZAUQSDAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18-2-7-22(8-3-18)26(32)28-25-16-23(27(33)34)29-30(25)17-20-4-9-21(10-5-20)24(31)11-6-19-12-14-35-15-13-19/h2-5,7-10,16,19H,6,11-15,17H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid?
5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylbenzoyl)amino]-1-[[4-[3-(oxan-4-yl)propanoyl]phenyl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 172811869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).