2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid

C15H17N3O3 — CID 65219117

IUPAC2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-2-11(15(20)21)8-16-14(19)12-9-17-18(10-12)13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyUSNXBVYWXJVDIX-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.71
Rot. Bonds6

About 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid

2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid (PubChem CID 65219117) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid
PubChem CID65219117
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-2-11(15(20)21)8-16-14(19)12-9-17-18(10-12)13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3,(H,16,19)(H,20,21)
InChIKeyUSNXBVYWXJVDIX-UHFFFAOYSA-N
XLogP1.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
N-(2-aminopentyl)-1-phenylpyrazole-4-carboxamide
CID 115737771
N-[2-(2-hydroxyethyl)pentyl]-1-phenylpyrazole-4-carboxamide
CID 111662226
N-(2-amino-3-hydroxybutyl)-1-phenylpyrazole-4-carboxamide
CID 64541460
2-ethyl-1-(1-phenylpyrazol-4-yl)hexan-1-one
CID 43161930
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314
N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 114294313
diethyl-[[2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]phenyl]methyl]azanium
CID 9074333
N-(3-amino-3-sulfanylidenepropyl)-1-phenylpyrazole-4-carboxamide
CID 55101990
1-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
N-(furan-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 9034607

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid (CID 65219117) is 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cnn(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid?
The InChIKey is USNXBVYWXJVDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-11(15(20)21)8-16-14(19)12-9-17-18(10-12)13-6-4-3-5-7-13/h3-7,9-11H,2,8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid?
2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65219117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).