3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol

C32H38N4O4 — CID 158118554

IUPAC3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol
SMILESCOc1ccc(-n2cc(C(O)CC(C)C)c(C3CC3)n2)cc1.COc1ccc(-n2cc(C=O)c(C3CC3)n2)cc1
InChIInChI=1S/C18H24N2O2.C14H14N2O2/c1-12(2)10-17(21)16-11-20(19-18(16)13-4-5-13)14-6-8-15(22-3)9-7-14;1-18-13-6-4-12(5-7-13)16-8-11(9-17)14(15-16)10-2-3-10/h6-9,11-13,17,21H,4-5,10H2,1-3H3;4-10H,2-3H2,1H3
InChIKeyFRIBZMGGSFSLIO-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.41
Rot. Bonds10

About 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol

3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol (PubChem CID 158118554) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol
PubChem CID158118554
Molecular FormulaC32H38N4O4
Molecular Weight542.68 g/mol
Exact Mass542.29
IUPAC Name3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol
SMILESCOc1ccc(-n2cc(C(O)CC(C)C)c(C3CC3)n2)cc1.COc1ccc(-n2cc(C=O)c(C3CC3)n2)cc1
InChIInChI=1S/C18H24N2O2.C14H14N2O2/c1-12(2)10-17(21)16-11-20(19-18(16)13-4-5-13)14-6-8-15(22-3)9-7-14;1-18-13-6-4-12(5-7-13)16-8-11(9-17)14(15-16)10-2-3-10/h6-9,11-13,17,21H,4-5,10H2,1-3H3;4-10H,2-3H2,1H3
InChIKeyFRIBZMGGSFSLIO-UHFFFAOYSA-N
XLogP6.41
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754132
3-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
CID 134134371
[1-(4-Methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 162645339
1-(4-Hydroxyphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 46906153
1-[4-[3-(3-Acetyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 71551958
1-[4-[1-(4-Methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 155433002
Methyl 3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 160870841
Cyclohexyl-[3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 161688256
3-(Methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
CID 162028631
3-[(4-Fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid
CID 174697501
3-(3-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 976891

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol?
The IUPAC name of 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol (CID 158118554) is 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol.
What is the SMILES notation for 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol?
The canonical SMILES for 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol is COc1ccc(-n2cc(C(O)CC(C)C)c(C3CC3)n2)cc1.COc1ccc(-n2cc(C=O)c(C3CC3)n2)cc1.
What is the InChIKey of 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol?
The InChIKey is FRIBZMGGSFSLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C14H14N2O2/c1-12(2)10-17(21)16-11-20(19-18(16)13-4-5-13)14-6-8-15(22-3)9-7-14;1-18-13-6-4-12(5-7-13)16-8-11(9-17)14(15-16)10-2-3-10/h6-9,11-13,17,21H,4-5,10H2,1-3H3;4-10H,2-3H2,1H3.
What are the key properties of 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol?
3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol has a molecular weight of 542.68 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde;1-[3-cyclopropyl-1-(4-methoxyphenyl)pyrazol-4-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 158118554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).