(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C19H17ClF3N3 — CID 25480018

IUPAC(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c([C@@H](C)NCc2ccc(Cl)c(F)c2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C19H17ClF3N3/c1-11(24-9-13-3-5-16(20)17(22)7-13)15-10-25-26(12(15)2)19-6-4-14(21)8-18(19)23/h3-8,10-11,24H,9H2,1-2H3/t11-/m1/s1
InChIKeyHHXFQRGUPMBEHS-LLVKDONJSA-N
MW379.81 g/mol
LogP5.10
Rot. Bonds5

About (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine

(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 25480018) has the molecular formula C19H17ClF3N3 and a molecular weight of 379.81 g/mol. Its IUPAC name is (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID25480018
Molecular FormulaC19H17ClF3N3
Molecular Weight379.81 g/mol
Exact Mass379.11
IUPAC Name(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c([C@@H](C)NCc2ccc(Cl)c(F)c2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C19H17ClF3N3/c1-11(24-9-13-3-5-16(20)17(22)7-13)15-10-25-26(12(15)2)19-6-4-14(21)8-18(19)23/h3-8,10-11,24H,9H2,1-2H3/t11-/m1/s1
InChIKeyHHXFQRGUPMBEHS-LLVKDONJSA-N
XLogP5.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.81
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
4-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-2,6-dimethylphenol
CID 25477171
(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28640838
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 45238024
1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25365387
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45235389
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45205587
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 45201788
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
CID 25282901
N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45181977
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-5-methoxyphenol
CID 26336842
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 45211814

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 25480018) is (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1c([C@@H](C)NCc2ccc(Cl)c(F)c2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is HHXFQRGUPMBEHS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClF3N3/c1-11(24-9-13-3-5-16(20)17(22)7-13)15-10-25-26(12(15)2)19-6-4-14(21)8-18(19)23/h3-8,10-11,24H,9H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 379.81 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 25480018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).