(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C28H33N3O3 — CID 93230365

IUPAC(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1
InChIInChI=1S/C28H33N3O3/c1-4-16-33-20-25(32)18-30(17-23-12-13-23)19-27-22(3)29-31(24-8-6-5-7-9-24)28(27)34-26-14-10-21(2)11-15-26/h1,5-11,14-15,23,25,32H,12-13,16-20H2,2-3H3/t25-/m0/s1
InChIKeyMUHHFBDLEYDZHH-VWLOTQADSA-N
MW459.59 g/mol
LogP4.50
Rot. Bonds12

About (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93230365) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93230365
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1
InChIInChI=1S/C28H33N3O3/c1-4-16-33-20-25(32)18-30(17-23-12-13-23)19-27-22(3)29-31(24-8-6-5-7-9-24)28(27)34-26-14-10-21(2)11-15-26/h1,5-11,14-15,23,25,32H,12-13,16-20H2,2-3H3/t25-/m0/s1
InChIKeyMUHHFBDLEYDZHH-VWLOTQADSA-N
XLogP4.50
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-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-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220113
1-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46025987
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93230343
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93217334
1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46031946
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93220102
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224571
1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46030293
1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026664
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93220109
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93220108
1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46030296

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 93230365) is (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC1CC1.
What is the InChIKey of (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is MUHHFBDLEYDZHH-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-16-33-20-25(32)18-30(17-23-12-13-23)19-27-22(3)29-31(24-8-6-5-7-9-24)28(27)34-26-14-10-21(2)11-15-26/h1,5-11,14-15,23,25,32H,12-13,16-20H2,2-3H3/t25-/m0/s1.
What are the key properties of (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 459.59 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93230365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).