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

C21H18N4O3S — CID 99810126

IUPAC(3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@@H]1CC(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)=NN1c1ccccc1
InChIInChI=1S/C21H18N4O3S/c1-13(26)19-11-17(24-25(19)15-5-3-2-4-6-15)20(28)23-21-22-18(12-29-21)14-7-9-16(27)10-8-14/h2-10,12,19,27H,11H2,1H3,(H,22,23,28)/t19-/m0/s1
InChIKeyMUQQGFTWWURHIP-IBGZPJMESA-N
MW406.47 g/mol
LogP3.68
Rot. Bonds5

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

(3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 99810126) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID99810126
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name(3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCC(=O)[C@@H]1CC(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)=NN1c1ccccc1
InChIInChI=1S/C21H18N4O3S/c1-13(26)19-11-17(24-25(19)15-5-3-2-4-6-15)20(28)23-21-22-18(12-29-21)14-7-9-16(27)10-8-14/h2-10,12,19,27H,11H2,1H3,(H,22,23,28)/t19-/m0/s1
InChIKeyMUQQGFTWWURHIP-IBGZPJMESA-N
XLogP3.68
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46578313
3-acetyl-N-(2-carbamoylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 60620525
N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 31525747
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 4655727
1-methyl-6-oxo-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide
CID 4884176
3-acetyl-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 71854335
(3R)-3-acetyl-N-[4-(dimethylamino)-3-methylphenyl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide
CID 52846836
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
4-acetamido-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2463728
N-[4-(2,4-dihydroxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 53390146
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide (CID 99810126) is (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is CC(=O)[C@@H]1CC(C(=O)Nc2nc(-c3ccc(O)cc3)cs2)=NN1c1ccccc1.
What is the InChIKey of (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is MUQQGFTWWURHIP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13(26)19-11-17(24-25(19)15-5-3-2-4-6-15)20(28)23-21-22-18(12-29-21)14-7-9-16(27)10-8-14/h2-10,12,19,27H,11H2,1H3,(H,22,23,28)/t19-/m0/s1.
What are the key properties of (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
(3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyl-N-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 99810126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).