5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide

C18H15ClN4O3 — CID 16960970

IUPAC5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O3/c1-11-17(12(2)22(21-11)14-6-4-3-5-7-14)20-18(24)15-10-13(19)8-9-16(15)23(25)26/h3-10H,1-2H3,(H,20,24)
InChIKeyMVKOJCSLPKLWEB-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.30
Rot. Bonds4

About 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide

5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide (PubChem CID 16960970) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide
PubChem CID16960970
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O3/c1-11-17(12(2)22(21-11)14-6-4-3-5-7-14)20-18(24)15-10-13(19)8-9-16(15)23(25)26/h3-10H,1-2H3,(H,20,24)
InChIKeyMVKOJCSLPKLWEB-UHFFFAOYSA-N
XLogP4.30
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369279
2,5-dichloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)thiophene-3-carboxamide
CID 16575328
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluorobenzamide
CID 51275491
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804190
2,4-dichloro-N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]benzamide
CID 21369217
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
4-[(4-chlorobenzoyl)amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzamide
CID 21369168
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 21369267
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
CID 4179436
5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 94866770

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide (CID 16960970) is 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide?
The InChIKey is MVKOJCSLPKLWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-11-17(12(2)22(21-11)14-6-4-3-5-7-14)20-18(24)15-10-13(19)8-9-16(15)23(25)26/h3-10H,1-2H3,(H,20,24).
What are the key properties of 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide?
5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide has a molecular weight of 370.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide is sourced from PubChem (CID 16960970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).