2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide

C12H11ClN4O3 — CID 115931065

IUPAC2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESCc1[nH]ncc1CNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H11ClN4O3/c1-7-8(6-15-16-7)5-14-12(18)9-3-2-4-10(11(9)13)17(19)20/h2-4,6H,5H2,1H3,(H,14,18)(H,15,16)
InChIKeyDUZUVNFMYJFMAM-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.21
Rot. Bonds4

About 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide

2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide (PubChem CID 115931065) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
PubChem CID115931065
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESCc1[nH]ncc1CNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H11ClN4O3/c1-7-8(6-15-16-7)5-14-12(18)9-3-2-4-10(11(9)13)17(19)20/h2-4,6H,5H2,1H3,(H,14,18)(H,15,16)
InChIKeyDUZUVNFMYJFMAM-UHFFFAOYSA-N
XLogP2.21
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.21
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-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223
3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide
CID 115549530
2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide
CID 104699302
(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 60736022
2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 107200383
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 115931067
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-6-nitrobenzamide
CID 79530886
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(propylamino)benzamide
CID 62177273

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide (CID 115931065) is 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide is Cc1[nH]ncc1CNC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is DUZUVNFMYJFMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-8(6-15-16-7)5-14-12(18)9-3-2-4-10(11(9)13)17(19)20/h2-4,6H,5H2,1H3,(H,14,18)(H,15,16).
What are the key properties of 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide?
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 115931065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).