cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde

C32H40N4O6 — CID 160853093

IUPACcyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2ccc(OC)cc2)cc1C(O)C1CCCCC1.COCc1nn(-c2ccc(OC)cc2)cc1C=O
InChIInChI=1S/C19H26N2O3.C13H14N2O3/c1-23-13-18-17(19(22)14-6-4-3-5-7-14)12-21(20-18)15-8-10-16(24-2)11-9-15;1-17-9-13-10(8-16)7-15(14-13)11-3-5-12(18-2)6-4-11/h8-12,14,19,22H,3-7,13H2,1-2H3;3-8H,9H2,1-2H3
InChIKeySJNCHUGSJGSWIH-UHFFFAOYSA-N
MW576.69 g/mol
LogP5.48
Rot. Bonds11

About cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde

cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 160853093) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Namecyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID160853093
Molecular FormulaC32H40N4O6
Molecular Weight576.69 g/mol
Exact Mass576.29
IUPAC Namecyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
SMILESCOCc1nn(-c2ccc(OC)cc2)cc1C(O)C1CCCCC1.COCc1nn(-c2ccc(OC)cc2)cc1C=O
InChIInChI=1S/C19H26N2O3.C13H14N2O3/c1-23-13-18-17(19(22)14-6-4-3-5-7-14)12-21(20-18)15-8-10-16(24-2)11-9-15;1-17-9-13-10(8-16)7-15(14-13)11-3-5-12(18-2)6-4-11/h8-12,14,19,22H,3-7,13H2,1-2H3;3-8H,9H2,1-2H3
InChIKeySJNCHUGSJGSWIH-UHFFFAOYSA-N
XLogP5.48
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
3-(Methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 160763748
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
Cyclohexyl-[3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methanol;3-phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 162094436
3-[(4-Fluorophenyl)methyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylic acid
CID 174697501
1-Phenyl-3-{3-[(1-m-tolyl-1h-1,2,3-triazol-4-yl)-methoxy]phenyl}-1h-pyrazole-4-carbaldehyde
CID 129765889
3-(4-{[3-(4-Formyl-1-phenyl-1h-pyrazol-3-yl)-phenoxy]methyl}-1h-1,2,3-triazol-1-yl)benzoic acid
CID 129765916
1-Phenyl-3-{3-[(1-p-tolyl-1h-1,2,3-triazol-4-yl)-methoxy]phenyl}-1h-pyrazole-4-carbaldehyde
CID 129765935
1-Phenyl-3-{3-[(1-phenyl-1h-1,2,3-triazol-4-yl)-methoxy]phenyl}-1h-pyrazole-4-carbaldehyde
CID 129766153
Ethyl 4-[3-(3-ethoxycarbonyl-1-phenylpyrazole-4-carbonyl)-1-(4-methoxyphenyl)-5-methylpyrazole-4-carbonyl]-1-phenylpyrazole-3-carboxylate
CID 139213753

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde (CID 160853093) is cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde is COCc1nn(-c2ccc(OC)cc2)cc1C(O)C1CCCCC1.COCc1nn(-c2ccc(OC)cc2)cc1C=O.
What is the InChIKey of cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is SJNCHUGSJGSWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.C13H14N2O3/c1-23-13-18-17(19(22)14-6-4-3-5-7-14)12-21(20-18)15-8-10-16(24-2)11-9-15;1-17-9-13-10(8-16)7-15(14-13)11-3-5-12(18-2)6-4-11/h8-12,14,19,22H,3-7,13H2,1-2H3;3-8H,9H2,1-2H3.
What are the key properties of cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde?
cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 576.69 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methanol;3-(methoxymethyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 160853093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).