1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine

C16H9ClF5N3 — CID 149234099

IUPAC1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine
SMILESNc1cnn(-c2c(F)cc(F)cc2-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C16H9ClF5N3/c17-9-3-1-2-8(4-9)11-5-10(18)6-12(19)14(11)25-15(16(20,21)22)13(23)7-24-25/h1-7H,23H2
InChIKeyXKWMRLANIGEECA-UHFFFAOYSA-N
MW373.71 g/mol
LogP5.07
Rot. Bonds2

About 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine

1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine (PubChem CID 149234099) has the molecular formula C16H9ClF5N3 and a molecular weight of 373.71 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine
PubChem CID149234099
Molecular FormulaC16H9ClF5N3
Molecular Weight373.71 g/mol
Exact Mass373.04
IUPAC Name1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine
SMILESNc1cnn(-c2c(F)cc(F)cc2-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C16H9ClF5N3/c17-9-3-1-2-8(4-9)11-5-10(18)6-12(19)14(11)25-15(16(20,21)22)13(23)7-24-25/h1-7H,23H2
InChIKeyXKWMRLANIGEECA-UHFFFAOYSA-N
XLogP5.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.71
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-chlorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44543088
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70696757
US20240018122, Example 181
CID 170666416
N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546285
N-[[3-(3-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546288
N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 73348042
N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 73354108
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3460679
N-[[3-(2-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546771
4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
CID 118736307
5-(3-Chlorophenyl)-1-phenyltriazole
CID 60154824
1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-(4-chlorophenyl)triazole
CID 132211910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine?
The IUPAC name of 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine (CID 149234099) is 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine is Nc1cnn(-c2c(F)cc(F)cc2-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine?
The InChIKey is XKWMRLANIGEECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF5N3/c17-9-3-1-2-8(4-9)11-5-10(18)6-12(19)14(11)25-15(16(20,21)22)13(23)7-24-25/h1-7H,23H2.
What are the key properties of 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine?
1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine has a molecular weight of 373.71 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-4,6-difluorophenyl]-5-(trifluoromethyl)pyrazol-4-amine is sourced from PubChem (CID 149234099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).