N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide

C20H15N5O3S — CID 25281523

IUPACN-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccccc2[N+](=O)[O-])n(-c2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C20H15N5O3S/c1-13-11-18(22-19(26)15-9-5-6-10-17(15)25(27)28)24(23-13)20-21-16(12-29-20)14-7-3-2-4-8-14/h2-12H,1H3,(H,22,26)
InChIKeyQKOMYXKILPMJAB-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.46
Rot. Bonds5

About N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide

N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide (PubChem CID 25281523) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide
PubChem CID25281523
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC NameN-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccccc2[N+](=O)[O-])n(-c2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C20H15N5O3S/c1-13-11-18(22-19(26)15-9-5-6-10-17(15)25(27)28)24(23-13)20-21-16(12-29-20)14-7-3-2-4-8-14/h2-12H,1H3,(H,22,26)
InChIKeyQKOMYXKILPMJAB-UHFFFAOYSA-N
XLogP4.46
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.46
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

2-chloro-N-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]benzamide
CID 25281972
tricopper;tetrakis(2-(3,5-dimethylpyrazol-1-yl)-4-phenyl-1,3-thiazole);hexanitrate
CID 139176827
3-methyl-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]benzamide
CID 25281712
N-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90571131
2-(1H-indol-3-yl)-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-oxoacetamide
CID 25281580
N-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 90571069
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide
CID 25281829
N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide
CID 51701051
2-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]acetamide
CID 25281558
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
2-methyl-3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727476
3-(4-fluorophenyl)-N-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 90571163

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide?
The IUPAC name of N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide (CID 25281523) is N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide?
The canonical SMILES for N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide is Cc1cc(NC(=O)c2ccccc2[N+](=O)[O-])n(-c2nc(-c3ccccc3)cs2)n1.
What is the InChIKey of N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide?
The InChIKey is QKOMYXKILPMJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-13-11-18(22-19(26)15-9-5-6-10-17(15)25(27)28)24(23-13)20-21-16(12-29-20)14-7-3-2-4-8-14/h2-12H,1H3,(H,22,26).
What are the key properties of N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide?
N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide has a molecular weight of 405.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 25281523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).