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

C31H35N3O4 — CID 46029393

IUPAC1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(OC)cc2)c1CN(CC(O)COc1ccccc1)C1CC1
InChIInChI=1S/C31H35N3O4/c1-3-30-29(21-33(23-14-15-23)20-25(35)22-37-27-12-8-5-9-13-27)31(34(32-30)24-10-6-4-7-11-24)38-28-18-16-26(36-2)17-19-28/h4-13,16-19,23,25,35H,3,14-15,20-22H2,1-2H3
InChIKeyFHMMZGBGLDAESH-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.64
Rot. Bonds13

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

1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 46029393) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
PubChem CID46029393
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccc(OC)cc2)c1CN(CC(O)COc1ccccc1)C1CC1
InChIInChI=1S/C31H35N3O4/c1-3-30-29(21-33(23-14-15-23)20-25(35)22-37-27-12-8-5-9-13-27)31(34(32-30)24-10-6-4-7-11-24)38-28-18-16-26(36-2)17-19-28/h4-13,16-19,23,25,35H,3,14-15,20-22H2,1-2H3
InChIKeyFHMMZGBGLDAESH-UHFFFAOYSA-N
XLogP5.64
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.64
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
(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
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-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 93224467
(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217851
(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
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217651
(2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217811
(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230841
1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46025741

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol (CID 46029393) is 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccc(OC)cc2)c1CN(CC(O)COc1ccccc1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is FHMMZGBGLDAESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-3-30-29(21-33(23-14-15-23)20-25(35)22-37-27-12-8-5-9-13-27)31(34(32-30)24-10-6-4-7-11-24)38-28-18-16-26(36-2)17-19-28/h4-13,16-19,23,25,35H,3,14-15,20-22H2,1-2H3.
What are the key properties of 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol?
1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 513.64 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 46029393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).