(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C27H31N3O4 — CID 93218831

IUPAC(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1
InChIInChI=1S/C27H31N3O4/c1-4-15-33-19-22(31)17-30(21-13-14-21)18-25-26(20-9-6-5-7-10-20)28-29(2)27(25)34-24-12-8-11-23(16-24)32-3/h1,5-12,16,21-22,31H,13-15,17-19H2,2-3H3/t22-/m1/s1
InChIKeyTVJZPSHJKJZBCU-JOCHJYFZSA-N
MW461.56 g/mol
LogP3.86
Rot. Bonds12

About (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93218831) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93218831
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1
InChIInChI=1S/C27H31N3O4/c1-4-15-33-19-22(31)17-30(21-13-14-21)18-25-26(20-9-6-5-7-10-20)28-29(2)27(25)34-24-12-8-11-23(16-24)32-3/h1,5-12,16,21-22,31H,13-15,17-19H2,2-3H3/t22-/m1/s1
InChIKeyTVJZPSHJKJZBCU-JOCHJYFZSA-N
XLogP3.86
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93219355
(2R)-1-[cyclopropyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93219972
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217227
(2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93222834
1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 46026533
1-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 46026210
1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026664
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026642
(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93219908
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 46026158
(2S)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 129421101
(2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93218894

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 93218831) is (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1.
What is the InChIKey of (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is TVJZPSHJKJZBCU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-15-33-19-22(31)17-30(21-13-14-21)18-25-26(20-9-6-5-7-10-20)28-29(2)27(25)34-24-12-8-11-23(16-24)32-3/h1,5-12,16,21-22,31H,13-15,17-19H2,2-3H3/t22-/m1/s1.
What are the key properties of (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 461.56 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93218831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).