2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid

C16H17N5O4 — CID 120697124

IUPAC2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
SMILESCn1c(=O)[nH]c2ccc(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)cc21
InChIInChI=1S/C16H17N5O4/c1-16(2,14(23)24)21-8-10(7-17-21)18-13(22)9-4-5-11-12(6-9)20(3)15(25)19-11/h4-8H,1-3H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyYHXIYEJRSDAXQV-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.14
Rot. Bonds4

About 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid (PubChem CID 120697124) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
PubChem CID120697124
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid
SMILESCn1c(=O)[nH]c2ccc(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)cc21
InChIInChI=1S/C16H17N5O4/c1-16(2,14(23)24)21-8-10(7-17-21)18-13(22)9-4-5-11-12(6-9)20(3)15(25)19-11/h4-8H,1-3H3,(H,18,22)(H,19,25)(H,23,24)
InChIKeyYHXIYEJRSDAXQV-UHFFFAOYSA-N
XLogP1.14
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
N-(1-benzylpyrazol-4-yl)-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 86844636
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747
3-methoxy-2-methyl-2-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]propanoic acid
CID 120531806
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
2-methyl-2-[4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
CID 120696625
2-methyl-2-[4-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]pyrazol-1-yl]propanoic acid
CID 120696194
2-[4-[[4-(diethylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696513
2-[4-[[4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696737
2-[4-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696743
2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696169

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid (CID 120697124) is 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid is Cn1c(=O)[nH]c2ccc(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)cc21.
What is the InChIKey of 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid?
The InChIKey is YHXIYEJRSDAXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-16(2,14(23)24)21-8-10(7-17-21)18-13(22)9-4-5-11-12(6-9)20(3)15(25)19-11/h4-8H,1-3H3,(H,18,22)(H,19,25)(H,23,24).
What are the key properties of 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid has a molecular weight of 343.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120697124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).