4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline

C13H13ClF3N3 — CID 79579300

IUPAC4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1c(CNc2ccc(Cl)cc2C(F)(F)F)cnn1C
InChIInChI=1S/C13H13ClF3N3/c1-8-9(7-19-20(8)2)6-18-12-4-3-10(14)5-11(12)13(15,16)17/h3-5,7,18H,6H2,1-2H3
InChIKeyAZMAVJLESKHURF-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.01
Rot. Bonds3

About 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline

4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 79579300) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID79579300
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1c(CNc2ccc(Cl)cc2C(F)(F)F)cnn1C
InChIInChI=1S/C13H13ClF3N3/c1-8-9(7-19-20(8)2)6-18-12-4-3-10(14)5-11(12)13(15,16)17/h3-5,7,18H,6H2,1-2H3
InChIKeyAZMAVJLESKHURF-UHFFFAOYSA-N
XLogP4.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79578705
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103846358
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
4-chloro-N-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 63419212
5-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 79579398
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
4-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 62742684
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28877405
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 106038126
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
CID 103000614
N-[(2-aminophenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66385827
1-(2-bromo-5-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline (CID 79579300) is 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline is Cc1c(CNc2ccc(Cl)cc2C(F)(F)F)cnn1C.
What is the InChIKey of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is AZMAVJLESKHURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-8-9(7-19-20(8)2)6-18-12-4-3-10(14)5-11(12)13(15,16)17/h3-5,7,18H,6H2,1-2H3.
What are the key properties of 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 303.72 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 79579300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).