1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C17H17N5O3 — CID 19502079

IUPAC1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1Cn1cc(NC(=O)Cn2ccc(C(=O)O)n2)cn1
InChIInChI=1S/C17H17N5O3/c1-12-4-2-3-5-13(12)9-22-10-14(8-18-22)19-16(23)11-21-7-6-15(20-21)17(24)25/h2-8,10H,9,11H2,1H3,(H,19,23)(H,24,25)
InChIKeyOYXBMVHDHNSSGZ-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.77
Rot. Bonds6

About 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19502079) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19502079
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1Cn1cc(NC(=O)Cn2ccc(C(=O)O)n2)cn1
InChIInChI=1S/C17H17N5O3/c1-12-4-2-3-5-13(12)9-22-10-14(8-18-22)19-16(23)11-21-7-6-15(20-21)17(24)25/h2-8,10H,9,11H2,1H3,(H,19,23)(H,24,25)
InChIKeyOYXBMVHDHNSSGZ-UHFFFAOYSA-N
XLogP1.77
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19346309
1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502263
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
CID 4862649
1-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470628
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502091
1-[(4-methoxyphenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19273060
1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
CID 19502323
1,3-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 5074181
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
2-(1-adamantyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346302
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416861

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19502079) is 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is Cc1ccccc1Cn1cc(NC(=O)Cn2ccc(C(=O)O)n2)cn1.
What is the InChIKey of 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is OYXBMVHDHNSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-12-4-2-3-5-13(12)9-22-10-14(8-18-22)19-16(23)11-21-7-6-15(20-21)17(24)25/h2-8,10H,9,11H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).