2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide

C16H15N5O3S — CID 71071362

IUPAC2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide
SMILESCc1nc(Cc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccnn1C
InChIInChI=1S/C16H15N5O3S/c1-10-16(19-15(22)13-6-7-17-20(13)2)25-14(18-10)9-11-4-3-5-12(8-11)21(23)24/h3-8H,9H2,1-2H3,(H,19,22)
InChIKeyOHNFDFRRRAYQAU-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.94
Rot. Bonds5

About 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide

2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide (PubChem CID 71071362) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide
PubChem CID71071362
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide
SMILESCc1nc(Cc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccnn1C
InChIInChI=1S/C16H15N5O3S/c1-10-16(19-15(22)13-6-7-17-20(13)2)25-14(18-10)9-11-4-3-5-12(8-11)21(23)24/h3-8H,9H2,1-2H3,(H,19,22)
InChIKeyOHNFDFRRRAYQAU-UHFFFAOYSA-N
XLogP2.94
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.94
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-(2-fluoro-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 157051605
N-(2,6-dibromo-4-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 19475556
4-chloro-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836533
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
N-[3-(hydroxymethyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 54898037
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-methylpyrazole-3-carboxamide
CID 19475634
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
N-[4,5-dimethyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]-2-methylpyrazole-3-carboxamide
CID 6468629
N-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]thiophene-3-carboxamide
CID 71071188
1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 43837240
N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 4007991
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide (CID 71071362) is 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide is Cc1nc(Cc2cccc([N+](=O)[O-])c2)sc1NC(=O)c1ccnn1C.
What is the InChIKey of 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide?
The InChIKey is OHNFDFRRRAYQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-10-16(19-15(22)13-6-7-17-20(13)2)25-14(18-10)9-11-4-3-5-12(8-11)21(23)24/h3-8H,9H2,1-2H3,(H,19,22).
What are the key properties of 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide?
2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide has a molecular weight of 357.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-2-[(3-nitrophenyl)methyl]-1,3-thiazol-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 71071362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).