3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

C19H13N5O3S — CID 1289699

IUPAC3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N5O3S/c25-18(21-19-20-10-11-28-19)16-12-23(14-4-2-1-3-5-14)22-17(16)13-6-8-15(9-7-13)24(26)27/h1-12H,(H,20,21,25)
InChIKeyLGUSOPLAXYKLBN-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.16
Rot. Bonds5

About 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide

3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 1289699) has the molecular formula C19H13N5O3S and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID1289699
Molecular FormulaC19H13N5O3S
Molecular Weight391.41 g/mol
Exact Mass391.07
IUPAC Name3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N5O3S/c25-18(21-19-20-10-11-28-19)16-12-23(14-4-2-1-3-5-14)22-17(16)13-6-8-15(9-7-13)24(26)27/h1-12H,(H,20,21,25)
InChIKeyLGUSOPLAXYKLBN-UHFFFAOYSA-N
XLogP4.16
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150426452
3-(3-bromophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1287471
N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 151307520
N-(4-acetylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1287887
N-(3-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150668584
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
N-(2,3-difluorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150344989
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 166792153
3-(4-fluorophenyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 4114034
N'-(2-chloro-4-nitrobenzoyl)-1,3-diphenylpyrazole-4-carbohydrazide
CID 35001195
2-[(4-nitrophenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361114
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 139226266

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 1289699) is 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is LGUSOPLAXYKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3S/c25-18(21-19-20-10-11-28-19)16-12-23(14-4-2-1-3-5-14)22-17(16)13-6-8-15(9-7-13)24(26)27/h1-12H,(H,20,21,25).
What are the key properties of 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide?
3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 1289699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).