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

C12H13ClN4O2 — CID 82864525

IUPAC3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
SMILESCc1n[nH]c(C)c1CNc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN4O2/c1-7-10(8(2)16-15-7)6-14-9-3-4-12(17(18)19)11(13)5-9/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyJFJJUNZLYFOUPK-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.20
Rot. Bonds4

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

3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 82864525) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID82864525
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
SMILESCc1n[nH]c(C)c1CNc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN4O2/c1-7-10(8(2)16-15-7)6-14-9-3-4-12(17(18)19)11(13)5-9/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyJFJJUNZLYFOUPK-UHFFFAOYSA-N
XLogP3.20
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.20
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

4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
CID 43719531
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylaniline
CID 43644839
2-chloro-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N,N-dimethylbenzamide
CID 43709887
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310437
5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43644891
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133279785
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline (CID 82864525) is 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline is Cc1n[nH]c(C)c1CNc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is JFJJUNZLYFOUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-10(8(2)16-15-7)6-14-9-3-4-12(17(18)19)11(13)5-9/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline?
3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 280.72 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 82864525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).