4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid

C19H25N3O3 — CID 120518942

IUPAC4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESCc1c(C(=O)NC(CCC(=O)O)c2ccccc2)cnn1CC(C)C
InChIInChI=1S/C19H25N3O3/c1-13(2)12-22-14(3)16(11-20-22)19(25)21-17(9-10-18(23)24)15-7-5-4-6-8-15/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyNTXCXAUTCYQKMF-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.18
Rot. Bonds8

About 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid

4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 120518942) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID120518942
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid
SMILESCc1c(C(=O)NC(CCC(=O)O)c2ccccc2)cnn1CC(C)C
InChIInChI=1S/C19H25N3O3/c1-13(2)12-22-14(3)16(11-20-22)19(25)21-17(9-10-18(23)24)15-7-5-4-6-8-15/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyNTXCXAUTCYQKMF-UHFFFAOYSA-N
XLogP3.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 120518043
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 110004266
N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 114300138
N-(2-hydroxy-1-phenylethyl)-5-methyl-1-pentan-3-ylpyrazole-4-carboxamide
CID 110001403
3-ethyl-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 120532558
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 120516454
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 34464052
5-methyl-1-(2-methylpropyl)-N-(4-phenyl-3-pyridinyl)pyrazole-4-carboxamide
CID 122143589
1-ethyl-5-methyl-N-[1-(4-methylphenyl)propyl]pyrazole-4-carboxamide
CID 19280747
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 99644169
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid (CID 120518942) is 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid is Cc1c(C(=O)NC(CCC(=O)O)c2ccccc2)cnn1CC(C)C.
What is the InChIKey of 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is NTXCXAUTCYQKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(2)12-22-14(3)16(11-20-22)19(25)21-17(9-10-18(23)24)15-7-5-4-6-8-15/h4-8,11,13,17H,9-10,12H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid?
4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 343.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 120518942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).