4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid

C13H14N4O3 — CID 107344223

IUPAC4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1NC(=O)Cn1cc(N)c(C(=O)O)n1
InChIInChI=1S/C13H14N4O3/c1-8-4-2-3-5-10(8)15-11(18)7-17-6-9(14)12(16-17)13(19)20/h2-6H,7,14H2,1H3,(H,15,18)(H,19,20)
InChIKeyCIHCYVUPHDNPQK-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.11
Rot. Bonds4

About 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid

4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 107344223) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID107344223
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1NC(=O)Cn1cc(N)c(C(=O)O)n1
InChIInChI=1S/C13H14N4O3/c1-8-4-2-3-5-10(8)15-11(18)7-17-6-9(14)12(16-17)13(19)20/h2-6H,7,14H2,1H3,(H,15,18)(H,19,20)
InChIKeyCIHCYVUPHDNPQK-UHFFFAOYSA-N
XLogP1.11
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 106717030
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4-amino-1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
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1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194591
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
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CID 166474091
1-[2-(2-aminoanilino)-2-oxoethyl]triazole-4-carboxylic acid
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CID 20886113
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CID 9436502

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 107344223) is 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is Cc1ccccc1NC(=O)Cn1cc(N)c(C(=O)O)n1.
What is the InChIKey of 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is CIHCYVUPHDNPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-4-2-3-5-10(8)15-11(18)7-17-6-9(14)12(16-17)13(19)20/h2-6H,7,14H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid?
4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(2-methylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107344223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).