1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid

C19H18N4O3S — CID 150216124

IUPAC1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid
SMILESCC(c1ccccc1)n1cc(NC(=O)CSc2ccccn2)c(C(=O)O)n1
InChIInChI=1S/C19H18N4O3S/c1-13(14-7-3-2-4-8-14)23-11-15(18(22-23)19(25)26)21-16(24)12-27-17-9-5-6-10-20-17/h2-11,13H,12H2,1H3,(H,21,24)(H,25,26)
InChIKeyFSNBBPRNPMAAMU-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.32
Rot. Bonds7

About 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid

1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid (PubChem CID 150216124) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid
PubChem CID150216124
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid
SMILESCC(c1ccccc1)n1cc(NC(=O)CSc2ccccn2)c(C(=O)O)n1
InChIInChI=1S/C19H18N4O3S/c1-13(14-7-3-2-4-8-14)23-11-15(18(22-23)19(25)26)21-16(24)12-27-17-9-5-6-10-20-17/h2-11,13H,12H2,1H3,(H,21,24)(H,25,26)
InChIKeyFSNBBPRNPMAAMU-UHFFFAOYSA-N
XLogP3.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154433499
N-[(1R)-1-phenylethyl]-2-pyridin-2-ylsulfanylacetamide
CID 684786
N-(2-methylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7027156
methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154156832
N-[2-[(2R)-butan-2-yl]phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 8813692
5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 708008
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
N-(3,5-dimethylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670646
N-(2-hydroxypropyl)-2-pyridin-2-ylsulfanylacetamide
CID 3260207
2-pyridin-2-ylsulfanyl-N-(2,3,4-trifluorophenyl)acetamide
CID 16530327
N'-acetyl-2-pyridin-2-ylsulfanylacetohydrazide
CID 37063876
N-[4-(diethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530316

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid (CID 150216124) is 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid is CC(c1ccccc1)n1cc(NC(=O)CSc2ccccn2)c(C(=O)O)n1.
What is the InChIKey of 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid?
The InChIKey is FSNBBPRNPMAAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13(14-7-3-2-4-8-14)23-11-15(18(22-23)19(25)26)21-16(24)12-27-17-9-5-6-10-20-17/h2-11,13H,12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid?
1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid has a molecular weight of 382.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 150216124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).