1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol

C27H32ClN3O3 — CID 46026711

IUPAC1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CCCO1
InChIInChI=1S/C27H32ClN3O3/c1-4-27(2,32)19-31(17-23-11-8-16-33-23)18-24-25(20-9-6-5-7-10-20)29-30(3)26(24)34-22-14-12-21(28)13-15-22/h4-7,9-10,12-15,23,32H,1,8,11,16-19H2,2-3H3
InChIKeyFRJZWHWQDRPPPS-UHFFFAOYSA-N
MW482.02 g/mol
LogP5.45
Rot. Bonds10

About 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol

1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol (PubChem CID 46026711) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol
PubChem CID46026711
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CCCO1
InChIInChI=1S/C27H32ClN3O3/c1-4-27(2,32)19-31(17-23-11-8-16-33-23)18-24-25(20-9-6-5-7-10-20)29-30(3)26(24)34-22-14-12-21(28)13-15-22/h4-7,9-10,12-15,23,32H,1,8,11,16-19H2,2-3H3
InChIKeyFRJZWHWQDRPPPS-UHFFFAOYSA-N
XLogP5.45
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol
CID 46026091
N-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93136410
(2S)-1-butoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93223025
2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol
CID 42843282
2-chloro-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98404553
N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136118
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026642
2-methyl-N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069293
2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136074
3-methoxy-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136451
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol?
The IUPAC name of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol (CID 46026711) is 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol is C=CC(C)(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)CC1CCCO1.
What is the InChIKey of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol?
The InChIKey is FRJZWHWQDRPPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-4-27(2,32)19-31(17-23-11-8-16-33-23)18-24-25(20-9-6-5-7-10-20)29-30(3)26(24)34-22-14-12-21(28)13-15-22/h4-7,9-10,12-15,23,32H,1,8,11,16-19H2,2-3H3.
What are the key properties of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol?
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol has a molecular weight of 482.02 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 46026711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).