(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol

C29H39N3O4 — CID 93230841

IUPAC(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCOc1ccc(-n2nc(C(C)C)c(CN(C[C@@H](O)COC(C)C)C3CC3)c2Oc2ccccc2)cc1
InChIInChI=1S/C29H39N3O4/c1-20(2)28-27(18-31(22-11-12-22)17-24(33)19-35-21(3)4)29(36-26-9-7-6-8-10-26)32(30-28)23-13-15-25(34-5)16-14-23/h6-10,13-16,20-22,24,33H,11-12,17-19H2,1-5H3/t24-/m1/s1
InChIKeyZGMJIUGUJZENOA-XMMPIXPASA-N
MW493.65 g/mol
LogP5.55
Rot. Bonds13

About (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol

(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93230841) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
PubChem CID93230841
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
SMILESCOc1ccc(-n2nc(C(C)C)c(CN(C[C@@H](O)COC(C)C)C3CC3)c2Oc2ccccc2)cc1
InChIInChI=1S/C29H39N3O4/c1-20(2)28-27(18-31(22-11-12-22)17-24(33)19-35-21(3)4)29(36-26-9-7-6-8-10-26)32(30-28)23-13-15-25(34-5)16-14-23/h6-10,13-16,20-22,24,33H,11-12,17-19H2,1-5H3/t24-/m1/s1
InChIKeyZGMJIUGUJZENOA-XMMPIXPASA-N
XLogP5.55
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 46029393
(2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230863
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224455
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93224457
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93224465
(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93230831
(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230853
(2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93219897
(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93219908
(2R)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93230835
1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46031754
(2S)-1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93220061

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 93230841) is (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is COc1ccc(-n2nc(C(C)C)c(CN(C[C@@H](O)COC(C)C)C3CC3)c2Oc2ccccc2)cc1.
What is the InChIKey of (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is ZGMJIUGUJZENOA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H39N3O4/c1-20(2)28-27(18-31(22-11-12-22)17-24(33)19-35-21(3)4)29(36-26-9-7-6-8-10-26)32(30-28)23-13-15-25(34-5)16-14-23/h6-10,13-16,20-22,24,33H,11-12,17-19H2,1-5H3/t24-/m1/s1.
What are the key properties of (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol?
(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 493.65 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93230841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).