4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol

C19H19ClFN3O — CID 42566877

IUPAC4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol
SMILESCc1c([C@H](C)NCc2cc(Cl)ccc2O)cnn1-c1cccc(F)c1
InChIInChI=1S/C19H19ClFN3O/c1-12(22-10-14-8-15(20)6-7-19(14)25)18-11-23-24(13(18)2)17-5-3-4-16(21)9-17/h3-9,11-12,22,25H,10H2,1-2H3/t12-/m0/s1
InChIKeyVSSMZQQKGDUHPV-LBPRGKRZSA-N
MW359.83 g/mol
LogP4.53
Rot. Bonds5

About 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol

4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol (PubChem CID 42566877) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol
PubChem CID42566877
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC Name4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol
SMILESCc1c([C@H](C)NCc2cc(Cl)ccc2O)cnn1-c1cccc(F)c1
InChIInChI=1S/C19H19ClFN3O/c1-12(22-10-14-8-15(20)6-7-19(14)25)18-11-23-24(13(18)2)17-5-3-4-16(21)9-17/h3-9,11-12,22,25H,10H2,1-2H3/t12-/m0/s1
InChIKeyVSSMZQQKGDUHPV-LBPRGKRZSA-N
XLogP4.53
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-(5-Chloro-2-hydroxy-4-methylphenyl)-1-phenylpyrazole
CID 854141
4-chloro-2-[(Z)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol
CID 136199938
2-[(5R)-5-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 136202972
2-[5-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 136231217
4-chloro-2-[(E)-hydroxyiminomethyl]-6-[(4-pyrazol-1-ylanilino)methyl]phenol
CID 162652022
2-[2-(2-Fluorophenyl)pyrazol-3-yl]phenol
CID 135465517
5-(5-Chloro-2-hydroxyphenyl)-1-phenylpyrazole acetate
CID 135705191
3-[[[1-(3-Chlorophenyl)pyrazol-3-yl]methylamino]methyl]phenol
CID 177924103
2-[3-[(E)-2-(3-chlorophenyl)ethenyl]-1-phenylpyrazol-5-yl]phenol
CID 172442008
4-chloro-2-[3-[(E)-2-(3-chlorophenyl)ethenyl]-1-phenylpyrazol-5-yl]phenol
CID 172466398
(2-chloro-4-fluorobenzyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine
CID 45185817
(4-chloro-3-fluorobenzyl){1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine
CID 45197794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol (CID 42566877) is 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol is Cc1c([C@H](C)NCc2cc(Cl)ccc2O)cnn1-c1cccc(F)c1.
What is the InChIKey of 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol?
The InChIKey is VSSMZQQKGDUHPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c1-12(22-10-14-8-15(20)6-7-19(14)25)18-11-23-24(13(18)2)17-5-3-4-16(21)9-17/h3-9,11-12,22,25H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol?
4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol has a molecular weight of 359.83 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol is sourced from PubChem (CID 42566877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).