1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine

C16H17ClF3N3 — CID 138053547

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine
SMILESCn1ncc(CNCc2ccc(Cl)c(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C16H17ClF3N3/c1-23-15(11-3-4-11)12(9-22-23)8-21-7-10-2-5-14(17)13(6-10)16(18,19)20/h2,5-6,9,11,21H,3-4,7-8H2,1H3
InChIKeyAMDHZHHGRNJKPU-UHFFFAOYSA-N
MW343.78 g/mol
LogP4.26
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine

1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine (PubChem CID 138053547) has the molecular formula C16H17ClF3N3 and a molecular weight of 343.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine
PubChem CID138053547
Molecular FormulaC16H17ClF3N3
Molecular Weight343.78 g/mol
Exact Mass343.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine
SMILESCn1ncc(CNCc2ccc(Cl)c(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C16H17ClF3N3/c1-23-15(11-3-4-11)12(9-22-23)8-21-7-10-2-5-14(17)13(6-10)16(18,19)20/h2,5-6,9,11,21H,3-4,7-8H2,1H3
InChIKeyAMDHZHHGRNJKPU-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-cyclopropyl-1-methyl-4-(trifluoromethyl)pyrazole
CID 150394513
1-(4-cyclopropylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103528046
1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 79578574
1-(3-cyclopropylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 106037870
(5-cyclopropyl-1-methylpyrazol-4-yl)methanamine;dihydrochloride
CID 171340448
cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxamide
CID 143080621
1-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437022
3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-2-methylbutan-1-ol
CID 111448608
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 113338388
2-(5-cyclopropyl-1-methylpyrazol-4-yl)ethanamine
CID 83826863
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]propanamide
CID 19535270
4-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]piperidine
CID 115039346

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine (CID 138053547) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine is Cn1ncc(CNCc2ccc(Cl)c(C(F)(F)F)c2)c1C1CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine?
The InChIKey is AMDHZHHGRNJKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3/c1-23-15(11-3-4-11)12(9-22-23)8-21-7-10-2-5-14(17)13(6-10)16(18,19)20/h2,5-6,9,11,21H,3-4,7-8H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine?
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine has a molecular weight of 343.78 g/mol, XLogP of 4.26, 5 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]-N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 138053547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).