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

C27H33N3O3 — CID 93230343

IUPAC(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1
InChIInChI=1S/C27H33N3O3/c1-5-16-29(18-24(31)20-32-17-6-2)19-26-22(4)28-30(23-10-8-7-9-11-23)27(26)33-25-14-12-21(3)13-15-25/h2,7-15,24,31H,5,16-20H2,1,3-4H3/t24-/m0/s1
InChIKeyNSXSHNQUFISTRZ-DEOSSOPVSA-N
MW447.58 g/mol
LogP4.50
Rot. Bonds12

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

(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93230343) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93230343
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1
InChIInChI=1S/C27H33N3O3/c1-5-16-29(18-24(31)20-32-17-6-2)19-26-22(4)28-30(23-10-8-7-9-11-23)27(26)33-25-14-12-21(3)13-15-25/h2,7-15,24,31H,5,16-20H2,1,3-4H3/t24-/m0/s1
InChIKeyNSXSHNQUFISTRZ-DEOSSOPVSA-N
XLogP4.50
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
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'}

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Related Compounds

(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93230365
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46031704
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230265
3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46031705
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220113
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218372
(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93220087
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46031669
(2S)-1-methoxy-3-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93230561
1-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46025987
(2S)-1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220021

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol (CID 93230343) is (2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1.
What is the InChIKey of (2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is NSXSHNQUFISTRZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-5-16-29(18-24(31)20-32-17-6-2)19-26-22(4)28-30(23-10-8-7-9-11-23)27(26)33-25-14-12-21(3)13-15-25/h2,7-15,24,31H,5,16-20H2,1,3-4H3/t24-/m0/s1.
What are the key properties of (2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 447.58 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-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93230343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).