[2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine

C17H17ClFN3 — CID 82072199

IUPAC[2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
SMILESCc1ccc(Cl)cc1N1N=C(CN)CC1c1ccc(F)cc1
InChIInChI=1S/C17H17ClFN3/c1-11-2-5-13(18)8-16(11)22-17(9-15(10-20)21-22)12-3-6-14(19)7-4-12/h2-8,17H,9-10,20H2,1H3
InChIKeyTZWNSCQCZRNIQV-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.05
Rot. Bonds3

About [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine

[2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine (PubChem CID 82072199) has the molecular formula C17H17ClFN3 and a molecular weight of 317.80 g/mol. Its IUPAC name is [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
PubChem CID82072199
Molecular FormulaC17H17ClFN3
Molecular Weight317.80 g/mol
Exact Mass317.11
IUPAC Name[2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
SMILESCc1ccc(Cl)cc1N1N=C(CN)CC1c1ccc(F)cc1
InChIInChI=1S/C17H17ClFN3/c1-11-2-5-13(18)8-16(11)22-17(9-15(10-20)21-22)12-3-6-14(19)7-4-12/h2-8,17H,9-10,20H2,1H3
InChIKeyTZWNSCQCZRNIQV-UHFFFAOYSA-N
XLogP4.05
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-chloro-2-methylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]ethanamine
CID 82072064
[3-(4-chlorophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
CID 82071991
2-[2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]ethanamine
CID 82071794
[2-(5-chloro-2-methylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]methanamine
CID 82072549
N-[[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 25057334
[2-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]methanamine
CID 82071810
[2-(3-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]methanamine
CID 82071807
2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 71161115
(3S)-2-(5-chloro-2-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657035
[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]methylazanium
CID 140569965
[3-(2-chlorophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
CID 82072664
[2-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine
CID 82072736

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine?
The IUPAC name of [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine (CID 82072199) is [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine.
What is the SMILES notation for [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine?
The canonical SMILES for [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine is Cc1ccc(Cl)cc1N1N=C(CN)CC1c1ccc(F)cc1.
What is the InChIKey of [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine?
The InChIKey is TZWNSCQCZRNIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3/c1-11-2-5-13(18)8-16(11)22-17(9-15(10-20)21-22)12-3-6-14(19)7-4-12/h2-8,17H,9-10,20H2,1H3.
What are the key properties of [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine?
[2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine has a molecular weight of 317.80 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]methanamine is sourced from PubChem (CID 82072199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).