(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol

C25H30ClN3O3 — CID 93218004

IUPAC(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H30ClN3O3/c1-3-31-17-22(30)15-28(20-11-12-20)16-24-18(2)27-29(21-7-5-4-6-8-21)25(24)32-23-13-9-19(26)10-14-23/h4-10,13-14,20,22,30H,3,11-12,15-17H2,1-2H3/t22-/m0/s1
InChIKeyIGEWYQVBHCJCSX-QFIPXVFZSA-N
MW455.99 g/mol
LogP4.99
Rot. Bonds11

About (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol

(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol (PubChem CID 93218004) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
PubChem CID93218004
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C25H30ClN3O3/c1-3-31-17-22(30)15-28(20-11-12-20)16-24-18(2)27-29(21-7-5-4-6-8-21)25(24)32-23-13-9-19(26)10-14-23/h4-10,13-14,20,22,30H,3,11-12,15-17H2,1-2H3/t22-/m0/s1
InChIKeyIGEWYQVBHCJCSX-QFIPXVFZSA-N
XLogP4.99
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93220061
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
CID 93217317
(2R)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230447
1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026664
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93224465
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol
CID 46025502
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42843018
1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46025847
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230265
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93231080
(2R)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93231068

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol (CID 93218004) is (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol is CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol?
The InChIKey is IGEWYQVBHCJCSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-3-31-17-22(30)15-28(20-11-12-20)16-24-18(2)27-29(21-7-5-4-6-8-21)25(24)32-23-13-9-19(26)10-14-23/h4-10,13-14,20,22,30H,3,11-12,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol?
(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol has a molecular weight of 455.99 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 93218004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).