3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline

C17H16ClN3 — CID 107616169

IUPAC3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline
SMILESCc1nn(-c2ccccc2)c(C)c1-c1ccc(N)cc1Cl
InChIInChI=1S/C17H16ClN3/c1-11-17(15-9-8-13(19)10-16(15)18)12(2)21(20-11)14-6-4-3-5-7-14/h3-10H,19H2,1-2H3
InChIKeyGABBORXSMOFVGZ-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.39
Rot. Bonds2

About 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline

3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline (PubChem CID 107616169) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline
PubChem CID107616169
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline
SMILESCc1nn(-c2ccccc2)c(C)c1-c1ccc(N)cc1Cl
InChIInChI=1S/C17H16ClN3/c1-11-17(15-9-8-13(19)10-16(15)18)12(2)21(20-11)14-6-4-3-5-7-14/h3-10H,19H2,1-2H3
InChIKeyGABBORXSMOFVGZ-UHFFFAOYSA-N
XLogP4.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,3,4-oxadiazole
CID 2740693
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazol-5-amine
CID 141063590
3-methyl-2-phenylindazol-6-amine
CID 153163357
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-methyl-1,3-thiazol-2-amine
CID 82106387
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)phenyl]methanamine
CID 61033660
3-chloro-4-phenylaniline;hydrochloride
CID 91622859
N-(4-bromo-2-chlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774641
N-(3,4-dichlorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22773571
[5-(3,5-dimethyl-1-phenylpyrazol-4-yl)furan-2-yl]methanamine
CID 106888657
5-(2,4-dichlorophenyl)-3-methyl-1-phenylpyrazole
CID 139225206
4-chloro-3-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
CID 61361168
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzonitrile
CID 102168714

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline?
The IUPAC name of 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline (CID 107616169) is 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline.
What is the SMILES notation for 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline?
The canonical SMILES for 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline is Cc1nn(-c2ccccc2)c(C)c1-c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline?
The InChIKey is GABBORXSMOFVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c1-11-17(15-9-8-13(19)10-16(15)18)12(2)21(20-11)14-6-4-3-5-7-14/h3-10H,19H2,1-2H3.
What are the key properties of 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline?
3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline has a molecular weight of 297.79 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)aniline is sourced from PubChem (CID 107616169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).