[1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine

C13H13ClF3N3 — CID 82094824

IUPAC[1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(-c2ccc(Cl)c(C(F)(F)F)c2)c(C)c1CN
InChIInChI=1S/C13H13ClF3N3/c1-7-10(6-18)8(2)20(19-7)9-3-4-12(14)11(5-9)13(15,16)17/h3-5H,6,18H2,1-2H3
InChIKeyNMWVIKALGFGXAD-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.62
Rot. Bonds2

About [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine

[1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine (PubChem CID 82094824) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine
PubChem CID82094824
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(-c2ccc(Cl)c(C(F)(F)F)c2)c(C)c1CN
InChIInChI=1S/C13H13ClF3N3/c1-7-10(6-18)8(2)20(19-7)9-3-4-12(14)11(5-9)13(15,16)17/h3-5H,6,18H2,1-2H3
InChIKeyNMWVIKALGFGXAD-UHFFFAOYSA-N
XLogP3.62
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 62130684
[1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanamine
CID 82196888
[1-(3-chloro-4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 82091856
2-[1-(3-chloro-4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 82092416
[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methanamine;hydrochloride
CID 68802903
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]ethanamine
CID 82227993
N-(1-amino-2-methylpropan-2-yl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119524492
3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 79131283
[3,5-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazol-4-yl]methanamine
CID 84760283
N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79224678
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine (CID 82094824) is [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine is Cc1nn(-c2ccc(Cl)c(C(F)(F)F)c2)c(C)c1CN.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine?
The InChIKey is NMWVIKALGFGXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-7-10(6-18)8(2)20(19-7)9-3-4-12(14)11(5-9)13(15,16)17/h3-5H,6,18H2,1-2H3.
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine?
[1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine has a molecular weight of 303.72 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 82094824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).