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

C13H13ClN4O3 — CID 71876524

IUPAC2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCc1n[nH]c(C)c1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H13ClN4O3/c1-7-11(8(2)17-16-7)6-15-13(19)10-5-9(18(20)21)3-4-12(10)14/h3-5H,6H2,1-2H3,(H,15,19)(H,16,17)
InChIKeySEICSRLLGVTCSZ-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.52
Rot. Bonds4

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

2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide (PubChem CID 71876524) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
PubChem CID71876524
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
SMILESCc1n[nH]c(C)c1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H13ClN4O3/c1-7-11(8(2)17-16-7)6-15-13(19)10-5-9(18(20)21)3-4-12(10)14/h3-5H,6H2,1-2H3,(H,15,19)(H,16,17)
InChIKeySEICSRLLGVTCSZ-UHFFFAOYSA-N
XLogP2.52
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.52
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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-nitrobenzamide
CID 121122574
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115622239
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
CID 43719531
2-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitrobenzamide
CID 167871786
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide (CID 71876524) is 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide is Cc1n[nH]c(C)c1CNC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
The InChIKey is SEICSRLLGVTCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-7-11(8(2)17-16-7)6-15-13(19)10-5-9(18(20)21)3-4-12(10)14/h3-5H,6H2,1-2H3,(H,15,19)(H,16,17).
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide?
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide has a molecular weight of 308.73 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 71876524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).