(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol

C28H36ClN3O3 — CID 93222897

IUPAC(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol
SMILESCCCCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1
InChIInChI=1S/C28H36ClN3O3/c1-3-4-15-34-20-25(33)18-31(17-22-13-14-22)19-27-21(2)30-32(24-10-8-9-23(29)16-24)28(27)35-26-11-6-5-7-12-26/h5-12,16,22,25,33H,3-4,13-15,17-20H2,1-2H3/t25-/m0/s1
InChIKeySAUPBZDTCOZYDY-VWLOTQADSA-N
MW498.07 g/mol
LogP6.02
Rot. Bonds14

About (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol

(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol (PubChem CID 93222897) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol
PubChem CID93222897
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC Name(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol
SMILESCCCCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1
InChIInChI=1S/C28H36ClN3O3/c1-3-4-15-34-20-25(33)18-31(17-22-13-14-22)19-27-21(2)30-32(24-10-8-9-23(29)16-24)28(27)35-26-11-6-5-7-12-26/h5-12,16,22,25,33H,3-4,13-15,17-20H2,1-2H3/t25-/m0/s1
InChIKeySAUPBZDTCOZYDY-VWLOTQADSA-N
XLogP6.02
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol
CID 46025504
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93217334
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93220102
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220113
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
CID 93217317
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93220109
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93220108
(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93230365
(2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93227391
1-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46025987
1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46031946
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217294

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol (CID 93222897) is (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol is CCCCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1.
What is the InChIKey of (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol?
The InChIKey is SAUPBZDTCOZYDY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-3-4-15-34-20-25(33)18-31(17-22-13-14-22)19-27-21(2)30-32(24-10-8-9-23(29)16-24)28(27)35-26-11-6-5-7-12-26/h5-12,16,22,25,33H,3-4,13-15,17-20H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol?
(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol has a molecular weight of 498.07 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol is sourced from PubChem (CID 93222897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).