(2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol

C29H39N3O4 — CID 93230863

IUPAC(2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)CC1CC1
InChIInChI=1S/C29H39N3O4/c1-5-35-20-24(33)18-31(17-22-11-12-22)19-27-28(21(2)3)30-32(23-13-15-25(34-4)16-14-23)29(27)36-26-9-7-6-8-10-26/h6-10,13-16,21-22,24,33H,5,11-12,17-20H2,1-4H3/t24-/m0/s1
InChIKeyYLMCPTUNPNTTKO-DEOSSOPVSA-N
MW493.65 g/mol
LogP5.41
Rot. Bonds14

About (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol

(2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 93230863) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
PubChem CID93230863
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)CC1CC1
InChIInChI=1S/C29H39N3O4/c1-5-35-20-24(33)18-31(17-22-11-12-22)19-27-28(21(2)3)30-32(23-13-15-25(34-4)16-14-23)29(27)36-26-9-7-6-8-10-26/h6-10,13-16,21-22,24,33H,5,11-12,17-20H2,1-4H3/t24-/m0/s1
InChIKeyYLMCPTUNPNTTKO-DEOSSOPVSA-N
XLogP5.41
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol with MolForge

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Related Compounds

(2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224397
1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 46025642
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217607
(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230853
1-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46025987
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93220102
(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230841
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93224413
(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
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93224483
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220113
(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93230831

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (CID 93230863) is (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is CCOC[C@@H](O)CN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)CC1CC1.
What is the InChIKey of (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The InChIKey is YLMCPTUNPNTTKO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-5-35-20-24(33)18-31(17-22-11-12-22)19-27-28(21(2)3)30-32(23-13-15-25(34-4)16-14-23)29(27)36-26-9-7-6-8-10-26/h6-10,13-16,21-22,24,33H,5,11-12,17-20H2,1-4H3/t24-/m0/s1.
What are the key properties of (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
(2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 493.65 g/mol, XLogP of 5.41, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropylmethyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 93230863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).