1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol

C23H36N4O2 — CID 46025473

IUPAC1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1N(C)C)CC(C)C
InChIInChI=1S/C23H36N4O2/c1-7-13-29-17-20(28)15-27(14-18(2)3)16-21-22(19-11-9-8-10-12-19)24-26(6)23(21)25(4)5/h7-12,18,20,28H,1,13-17H2,2-6H3
InChIKeyIQNRFCMPIUEKCX-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.17
Rot. Bonds12

About 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol

1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46025473) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID46025473
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1N(C)C)CC(C)C
InChIInChI=1S/C23H36N4O2/c1-7-13-29-17-20(28)15-27(14-18(2)3)16-21-22(19-11-9-8-10-12-19)24-26(6)23(21)25(4)5/h7-12,18,20,28H,1,13-17H2,2-6H3
InChIKeyIQNRFCMPIUEKCX-UHFFFAOYSA-N
XLogP3.17
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219936
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93217225
(2S)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93231118
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46026233
1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46032095
1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46026250
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 46026158
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93219118
(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219444
(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93208074
(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93218560
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46026361

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol (CID 46025473) is 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1N(C)C)CC(C)C.
What is the InChIKey of 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is IQNRFCMPIUEKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-7-13-29-17-20(28)15-27(14-18(2)3)16-21-22(19-11-9-8-10-12-19)24-26(6)23(21)25(4)5/h7-12,18,20,28H,1,13-17H2,2-6H3.
What are the key properties of 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol?
1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 400.57 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46025473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).