(1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine

C19H18ClF2N3 — CID 8688723

IUPAC(1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
SMILESCc1nn(-c2ccccc2)c(Cl)c1CN[C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C19H18ClF2N3/c1-12(16-9-8-14(21)10-18(16)22)23-11-17-13(2)24-25(19(17)20)15-6-4-3-5-7-15/h3-10,12,23H,11H2,1-2H3/t12-/m0/s1
InChIKeyBACVTKGFMGMDGD-LBPRGKRZSA-N
MW361.82 g/mol
LogP4.96
Rot. Bonds5

About (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine

(1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine (PubChem CID 8688723) has the molecular formula C19H18ClF2N3 and a molecular weight of 361.82 g/mol. Its IUPAC name is (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
PubChem CID8688723
Molecular FormulaC19H18ClF2N3
Molecular Weight361.82 g/mol
Exact Mass361.12
IUPAC Name(1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
SMILESCc1nn(-c2ccccc2)c(Cl)c1CN[C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C19H18ClF2N3/c1-12(16-9-8-14(21)10-18(16)22)23-11-17-13(2)24-25(19(17)20)15-6-4-3-5-7-15/h3-10,12,23H,11H2,1-2H3/t12-/m0/s1
InChIKeyBACVTKGFMGMDGD-LBPRGKRZSA-N
XLogP4.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 111449274
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 55736862
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 8598898
4-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylamino]butan-2-ol
CID 111336633
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78920967
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-phenylacetamide
CID 9369815
(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 27655015
1-(2,4-difluorophenyl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 60713896
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
N'-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 86907070

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine (CID 8688723) is (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine is Cc1nn(-c2ccccc2)c(Cl)c1CN[C@@H](C)c1ccc(F)cc1F.
What is the InChIKey of (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine?
The InChIKey is BACVTKGFMGMDGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClF2N3/c1-12(16-9-8-14(21)10-18(16)22)23-11-17-13(2)24-25(19(17)20)15-6-4-3-5-7-15/h3-10,12,23H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine?
(1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine has a molecular weight of 361.82 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-1-(2,4-difluorophenyl)ethanamine is sourced from PubChem (CID 8688723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).