3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide

C12H11ClN4O3 — CID 104864808

IUPAC3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide
SMILESCc1[nH]nc(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c1C
InChIInChI=1S/C12H11ClN4O3/c1-6-7(2)15-16-11(6)14-12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,1-2H3,(H2,14,15,16,18)
InChIKeyPCXZMCWSMWMPDN-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.84
Rot. Bonds3

About 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide

3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide (PubChem CID 104864808) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide
PubChem CID104864808
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide
SMILESCc1[nH]nc(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c1C
InChIInChI=1S/C12H11ClN4O3/c1-6-7(2)15-16-11(6)14-12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,1-2H3,(H2,14,15,16,18)
InChIKeyPCXZMCWSMWMPDN-UHFFFAOYSA-N
XLogP2.84
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115622239
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3,4-dimethylbenzamide
CID 112687360
2,3-dichloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 107191815
3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide
CID 103947347
3-chloro-N-(6-methyl-2-pyridinyl)-4-nitrobenzamide
CID 82780242
3-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzamide
CID 112696158
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-methylbenzamide
CID 113227581
3-chloro-N-(2-chloro-4-methyl-3-pyridinyl)-4-nitrobenzamide
CID 82776473
3-chloro-N-(2-chloro-5-fluorophenyl)-4-nitrobenzamide
CID 103873201
3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide
CID 4510830
3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 62681392
3-chloro-N-(2,6-difluorophenyl)-4-nitrobenzamide
CID 82775247

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide (CID 104864808) is 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide is Cc1[nH]nc(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)c1C.
What is the InChIKey of 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide?
The InChIKey is PCXZMCWSMWMPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-6-7(2)15-16-11(6)14-12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,1-2H3,(H2,14,15,16,18).
What are the key properties of 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide?
3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 104864808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).