(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol

C29H39N3O4 — CID 93224455

IUPAC(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(OC)cc2)c1CN(C[C@H](O)COCC(C)C)C1CC1
InChIInChI=1S/C29H39N3O4/c1-5-28-27(18-31(22-11-12-22)17-24(33)20-35-19-21(2)3)29(32(30-28)23-9-7-6-8-10-23)36-26-15-13-25(34-4)14-16-26/h6-10,13-16,21-22,24,33H,5,11-12,17-20H2,1-4H3/t24-/m0/s1
InChIKeySMDUPBUUNFWFNM-DEOSSOPVSA-N
MW493.65 g/mol
LogP5.23
Rot. Bonds14

About (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93224455) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93224455
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(OC)cc2)c1CN(C[C@H](O)COCC(C)C)C1CC1
InChIInChI=1S/C29H39N3O4/c1-5-28-27(18-31(22-11-12-22)17-24(33)20-35-19-21(2)3)29(32(30-28)23-9-7-6-8-10-23)36-26-15-13-25(34-4)14-16-26/h6-10,13-16,21-22,24,33H,5,11-12,17-20H2,1-4H3/t24-/m0/s1
InChIKeySMDUPBUUNFWFNM-DEOSSOPVSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93224465
1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 46029393
(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
1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46028263
(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217781
(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217851
(2R)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 93224467
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93224413
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93217844
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93217648
1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46025741
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93224483

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol (CID 93224455) is (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccc(OC)cc2)c1CN(C[C@H](O)COCC(C)C)C1CC1.
What is the InChIKey of (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is SMDUPBUUNFWFNM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-5-28-27(18-31(22-11-12-22)17-24(33)20-35-19-21(2)3)29(32(30-28)23-9-7-6-8-10-23)36-26-15-13-25(34-4)14-16-26/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-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 493.65 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93224455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).