4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline

C17H15ClN4O2 — CID 60526871

IUPAC4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H15ClN4O2/c18-15-5-6-16(17(10-15)22(23)24)19-11-13-3-1-4-14(9-13)12-21-8-2-7-20-21/h1-10,19H,11-12H2
InChIKeyOFXYCSKPJXSQQF-UHFFFAOYSA-N
MW342.79 g/mol
LogP4.11
Rot. Bonds6

About 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline

4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline (PubChem CID 60526871) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline
PubChem CID60526871
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(Cn2cccn2)c1
InChIInChI=1S/C17H15ClN4O2/c18-15-5-6-16(17(10-15)22(23)24)19-11-13-3-1-4-14(9-13)12-21-8-2-7-20-21/h1-10,19H,11-12H2
InChIKeyOFXYCSKPJXSQQF-UHFFFAOYSA-N
XLogP4.11
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
4-chloro-2-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311796
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312482
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-[(3-chlorophenyl)methyl]-4-ethoxy-2-nitroaniline
CID 60780960
1-[(2,4-dichlorophenyl)methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 52711976
4-chloro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-nitroaniline
CID 60631945
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
1-(4-chlorophenyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 47062469

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline?
The IUPAC name of 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline (CID 60526871) is 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline is O=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(Cn2cccn2)c1.
What is the InChIKey of 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline?
The InChIKey is OFXYCSKPJXSQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-15-5-6-16(17(10-15)22(23)24)19-11-13-3-1-4-14(9-13)12-21-8-2-7-20-21/h1-10,19H,11-12H2.
What are the key properties of 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline?
4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline has a molecular weight of 342.79 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]aniline is sourced from PubChem (CID 60526871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).