cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde

C30H36N4O4 — CID 159826339

IUPACcyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-n2cc(C(O)C3CCCCC3)c(C)n2)cc1.COc1ccc(-n2cc(C=O)c(C)n2)cc1
InChIInChI=1S/C18H24N2O2.C12H12N2O2/c1-13-17(18(21)14-6-4-3-5-7-14)12-20(19-13)15-8-10-16(22-2)11-9-15;1-9-10(8-15)7-14(13-9)11-3-5-12(16-2)6-4-11/h8-12,14,18,21H,3-7H2,1-2H3;3-8H,1-2H3
InChIKeyNMWQBJBKCKCMKO-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.80
Rot. Bonds7

About cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde

cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 159826339) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Namecyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID159826339
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Namecyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCOc1ccc(-n2cc(C(O)C3CCCCC3)c(C)n2)cc1.COc1ccc(-n2cc(C=O)c(C)n2)cc1
InChIInChI=1S/C18H24N2O2.C12H12N2O2/c1-13-17(18(21)14-6-4-3-5-7-14)12-20(19-13)15-8-10-16(22-2)11-9-15;1-9-10(8-15)7-14(13-9)11-3-5-12(16-2)6-4-11/h8-12,14,18,21H,3-7H2,1-2H3;3-8H,1-2H3
InChIKeyNMWQBJBKCKCMKO-UHFFFAOYSA-N
XLogP5.80
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.80
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
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754132
(1-isoxazol-3-ylethyl){[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}methylamine
CID 16189977
N-(4-methoxyphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 1217619
(isoxazol-3-ylmethyl){[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}methylamine
CID 16192323
(Z)-3-(4-hydroxyanilino)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 127048211
(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-methoxyanilino)prop-2-en-1-one
CID 127051688
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
Ethyl 1-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211970
Ethyl 1-[4-[1-(4-phenoxyphenyl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211978
[1-(4-Methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 162645339

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde (CID 159826339) is cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde is COc1ccc(-n2cc(C(O)C3CCCCC3)c(C)n2)cc1.COc1ccc(-n2cc(C=O)c(C)n2)cc1.
What is the InChIKey of cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is NMWQBJBKCKCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.C12H12N2O2/c1-13-17(18(21)14-6-4-3-5-7-14)12-20(19-13)15-8-10-16(22-2)11-9-15;1-9-10(8-15)7-14(13-9)11-3-5-12(16-2)6-4-11/h8-12,14,18,21H,3-7H2,1-2H3;3-8H,1-2H3.
What are the key properties of cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde?
cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 516.64 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methanol;1-(4-methoxyphenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 159826339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).