2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C14H16N4O3 — CID 115288689

IUPAC2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)c2ccc(CN)cc2)C(=O)O)cn1
InChIInChI=1S/C14H16N4O3/c1-18-8-11(7-16-18)12(14(20)21)17-13(19)10-4-2-9(6-15)3-5-10/h2-5,7-8,12H,6,15H2,1H3,(H,17,19)(H,20,21)
InChIKeyFOKDUAMDFWYJHH-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.43
Rot. Bonds5

About 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288689) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288689
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)c2ccc(CN)cc2)C(=O)O)cn1
InChIInChI=1S/C14H16N4O3/c1-18-8-11(7-16-18)12(14(20)21)17-13(19)10-4-2-9(6-15)3-5-10/h2-5,7-8,12H,6,15H2,1H3,(H,17,19)(H,20,21)
InChIKeyFOKDUAMDFWYJHH-UHFFFAOYSA-N
XLogP0.43
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287952
2-[(6-chloropyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287993
2-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonylamino)acetic acid
CID 113279490
2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288039
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113313032
2-[[2-(4-methylphenyl)acetyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288221
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115448781
2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288203
2-(1-methylpyrazol-4-yl)-2-(1,2,5-thiadiazole-3-carbonylamino)acetic acid
CID 115288107
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-[(4-hydroxy-2-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 107670892

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288689) is 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)c2ccc(CN)cc2)C(=O)O)cn1.
What is the InChIKey of 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is FOKDUAMDFWYJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-18-8-11(7-16-18)12(14(20)21)17-13(19)10-4-2-9(6-15)3-5-10/h2-5,7-8,12H,6,15H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 288.31 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).