N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide

C17H13ClN4O3S — CID 126493391

IUPACN-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide
SMILESO=C(Nc1cnn(-c2ccccc2Cl)c1)c1cc(CS)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3S/c18-14-3-1-2-4-16(14)21-9-12(8-19-21)20-17(23)13-7-11(10-26)5-6-15(13)22(24)25/h1-9,26H,10H2,(H,20,23)
InChIKeyRPFDTFZDZYSXPL-UHFFFAOYSA-N
MW388.84 g/mol
LogP4.12
Rot. Bonds5

About N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide

N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide (PubChem CID 126493391) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide
PubChem CID126493391
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC NameN-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide
SMILESO=C(Nc1cnn(-c2ccccc2Cl)c1)c1cc(CS)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3S/c18-14-3-1-2-4-16(14)21-9-12(8-19-21)20-17(23)13-7-11(10-26)5-6-15(13)22(24)25/h1-9,26H,10H2,(H,20,23)
InChIKeyRPFDTFZDZYSXPL-UHFFFAOYSA-N
XLogP4.12
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chlorophenyl)pyrazol-4-yl]-5-fluoro-2-methylbenzamide
CID 86896466
N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 55981986
N-[1-(2-chlorophenyl)pyrazol-4-yl]pyrazine-2-carboxamide
CID 56782231
1-[1-(2-chlorophenyl)pyrazol-4-yl]-3-(3-hydroxypropyl)urea
CID 111458977
N-[1-(2-chlorophenyl)pyrazol-4-yl]-3-cyclopropylthiophene-2-carboxamide
CID 122159392
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
N-[1-(2-chlorophenyl)pyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 56782243
N-[1-(2-chlorophenyl)pyrazol-4-yl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 155962934
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358480
3-[1-(2-chlorophenyl)pyrazol-4-yl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859281
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide?
The IUPAC name of N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide (CID 126493391) is N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide?
The canonical SMILES for N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide is O=C(Nc1cnn(-c2ccccc2Cl)c1)c1cc(CS)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide?
The InChIKey is RPFDTFZDZYSXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c18-14-3-1-2-4-16(14)21-9-12(8-19-21)20-17(23)13-7-11(10-26)5-6-15(13)22(24)25/h1-9,26H,10H2,(H,20,23).
What are the key properties of N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide?
N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide has a molecular weight of 388.84 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-nitro-5-(sulfanylmethyl)benzamide is sourced from PubChem (CID 126493391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).