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

C12H13ClN4O2 — CID 43719531

IUPAC4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
SMILESCc1n[nH]c(C)c1CNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN4O2/c1-7-10(8(2)16-15-7)6-14-9-3-4-11(13)12(5-9)17(18)19/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyABZHBNVZAXTFJE-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.20
Rot. Bonds4

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

4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline (PubChem CID 43719531) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
PubChem CID43719531
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
SMILESCc1n[nH]c(C)c1CNc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN4O2/c1-7-10(8(2)16-15-7)6-14-9-3-4-11(13)12(5-9)17(18)19/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyABZHBNVZAXTFJE-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

3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 82864525
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310437
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 71876524
5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43644891
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133279785
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644783
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline?
The IUPAC name of 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline (CID 43719531) is 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline?
The canonical SMILES for 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline is Cc1n[nH]c(C)c1CNc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline?
The InChIKey is ABZHBNVZAXTFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-10(8(2)16-15-7)6-14-9-3-4-11(13)12(5-9)17(18)19/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline?
4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-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 4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 43719531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).