N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide

C21H17N5O4S — CID 55503341

IUPACN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCc1cc(NC(=O)c2cccc(OCc3cscn3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17N5O4S/c1-14-9-20(25(24-14)17-5-7-18(8-6-17)26(28)29)23-21(27)15-3-2-4-19(10-15)30-11-16-12-31-13-22-16/h2-10,12-13H,11H2,1H3,(H,23,27)
InChIKeyQLWZLJJXBRANGX-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.38
Rot. Bonds7

About N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide (PubChem CID 55503341) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
PubChem CID55503341
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
SMILESCc1cc(NC(=O)c2cccc(OCc3cscn3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17N5O4S/c1-14-9-20(25(24-14)17-5-7-18(8-6-17)26(28)29)23-21(27)15-3-2-4-19(10-15)30-11-16-12-31-13-22-16/h2-10,12-13H,11H2,1H3,(H,23,27)
InChIKeyQLWZLJJXBRANGX-UHFFFAOYSA-N
XLogP4.38
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitrophenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27285386
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
N-(4-methyl-3-nitrophenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27005757
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
3-ethoxy-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 112845051
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55580424
2-ethoxy-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520199
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507070
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55507743
6-(3,5-dimethylpyrazol-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 55668204

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide?
The IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide (CID 55503341) is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide?
The canonical SMILES for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide is Cc1cc(NC(=O)c2cccc(OCc3cscn3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide?
The InChIKey is QLWZLJJXBRANGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-14-9-20(25(24-14)17-5-7-18(8-6-17)26(28)29)23-21(27)15-3-2-4-19(10-15)30-11-16-12-31-13-22-16/h2-10,12-13H,11H2,1H3,(H,23,27).
What are the key properties of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide?
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide has a molecular weight of 435.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(1,3-thiazol-4-ylmethoxy)benzamide is sourced from PubChem (CID 55503341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).