(2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol

C33H32ClN3O2 — CID 98384418

IUPAC(2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
SMILESCN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C[C@H](O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H32ClN3O2/c1-36(23-30(38)24-39-31-18-16-26(17-19-31)25-10-4-2-5-11-25)20-29-22-37(21-28-14-8-9-15-32(28)34)35-33(29)27-12-6-3-7-13-27/h2-19,22,30,38H,20-21,23-24H2,1H3/t30-/m0/s1
InChIKeyZUPYTLZMYSMXSB-PMERELPUSA-N
MW538.09 g/mol
LogP6.79
Rot. Bonds11

About (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol

(2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 98384418) has the molecular formula C33H32ClN3O2 and a molecular weight of 538.09 g/mol. Its IUPAC name is (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID98384418
Molecular FormulaC33H32ClN3O2
Molecular Weight538.09 g/mol
Exact Mass537.22
IUPAC Name(2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
SMILESCN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C[C@H](O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H32ClN3O2/c1-36(23-30(38)24-39-31-18-16-26(17-19-31)25-10-4-2-5-11-25)20-29-22-37(21-28-14-8-9-15-32(28)34)35-33(29)27-12-6-3-7-13-27/h2-19,22,30,38H,20-21,23-24H2,1H3/t30-/m0/s1
InChIKeyZUPYTLZMYSMXSB-PMERELPUSA-N
XLogP6.79
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 167875649
4-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]butanoic acid
CID 119134544
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 18224684
3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119689128
4-[[2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
CID 17436180
(2R)-1-(4-chlorophenoxy)-3-[methyl(pyrazolo[1,5-a]pyridin-3-ylmethyl)amino]propan-2-ol
CID 10926039
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
1-(4-aminopyrazol-1-yl)-3-[(2-chlorophenyl)methyl-methylamino]propan-2-ol
CID 61416751
1-[benzyl(methyl)amino]-3-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 72897099
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol (CID 98384418) is (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol is CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C[C@H](O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is ZUPYTLZMYSMXSB-PMERELPUSA-N. The full InChI is InChI=1S/C33H32ClN3O2/c1-36(23-30(38)24-39-31-18-16-26(17-19-31)25-10-4-2-5-11-25)20-29-22-37(21-28-14-8-9-15-32(28)34)35-33(29)27-12-6-3-7-13-27/h2-19,22,30,38H,20-21,23-24H2,1H3/t30-/m0/s1.
What are the key properties of (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol?
(2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 538.09 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 98384418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).