3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide

C21H19N5O2S — CID 56586024

IUPAC3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)C1CC(C(=O)NCc2nc(-c3ccncc3)cs2)=NN1c1ccccc1
InChIInChI=1S/C21H19N5O2S/c1-14(27)19-11-17(25-26(19)16-5-3-2-4-6-16)21(28)23-12-20-24-18(13-29-20)15-7-9-22-10-8-15/h2-10,13,19H,11-12H2,1H3,(H,23,28)
InChIKeyAHAWEFHJKJEBBJ-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.05
Rot. Bonds6

About 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide

3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide (PubChem CID 56586024) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide
PubChem CID56586024
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)C1CC(C(=O)NCc2nc(-c3ccncc3)cs2)=NN1c1ccccc1
InChIInChI=1S/C21H19N5O2S/c1-14(27)19-11-17(25-26(19)16-5-3-2-4-6-16)21(28)23-12-20-24-18(13-29-20)15-7-9-22-10-8-15/h2-10,13,19H,11-12H2,1H3,(H,23,28)
InChIKeyAHAWEFHJKJEBBJ-UHFFFAOYSA-N
XLogP3.05
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 56586284
(3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 99810126
5-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46578313
(3R)-3-acetyl-N-(1,6-naphthyridin-4-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 95973922
1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide
CID 56586091
(3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 97008607
3-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]propanamide
CID 110318189
3-acetyl-N-(2-carbamoylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 60620525
(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 52506504
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyridine-4-carboxamide
CID 110393681
2-methoxy-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]acetamide
CID 56785329
3,5-dimethoxy-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 110318175

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide (CID 56586024) is 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide is CC(=O)C1CC(C(=O)NCc2nc(-c3ccncc3)cs2)=NN1c1ccccc1.
What is the InChIKey of 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is AHAWEFHJKJEBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14(27)19-11-17(25-26(19)16-5-3-2-4-6-16)21(28)23-12-20-24-18(13-29-20)15-7-9-22-10-8-15/h2-10,13,19H,11-12H2,1H3,(H,23,28).
What are the key properties of 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide?
3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 56586024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).