[3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate

C35H40N4O6 — CID 146422853

IUPAC[3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate
SMILESCc1cc(OCOC(=O)C2CCCC2)n(-c2ccc(Cc3cc(OCOC(=O)C4CCCCC4)n(-c4ccccc4)n3)cc2)n1
InChIInChI=1S/C35H40N4O6/c1-25-20-32(42-23-44-35(41)28-12-8-9-13-28)38(36-25)31-18-16-26(17-19-31)21-29-22-33(39(37-29)30-14-6-3-7-15-30)43-24-45-34(40)27-10-4-2-5-11-27/h3,6-7,14-20,22,27-28H,2,4-5,8-13,21,23-24H2,1H3
InChIKeyKXINWMLCNFDZCW-UHFFFAOYSA-N
MW612.73 g/mol
LogP6.49
Rot. Bonds12

About [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate

[3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate (PubChem CID 146422853) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate
PubChem CID146422853
Molecular FormulaC35H40N4O6
Molecular Weight612.73 g/mol
Exact Mass612.29
IUPAC Name[3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate
SMILESCc1cc(OCOC(=O)C2CCCC2)n(-c2ccc(Cc3cc(OCOC(=O)C4CCCCC4)n(-c4ccccc4)n3)cc2)n1
InChIInChI=1S/C35H40N4O6/c1-25-20-32(42-23-44-35(41)28-12-8-9-13-28)38(36-25)31-18-16-26(17-19-31)21-29-22-33(39(37-29)30-14-6-3-7-15-30)43-24-45-34(40)27-10-4-2-5-11-27/h3,6-7,14-20,22,27-28H,2,4-5,8-13,21,23-24H2,1H3
InChIKeyKXINWMLCNFDZCW-UHFFFAOYSA-N
XLogP6.49
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(5-methyl-2-phenylpyrazol-3-yl)oxyethyl cyclohexanecarboxylate
CID 166035459
N-[(5-methyl-2-phenylpyrazol-3-yl)oxymethyl]cyclohexanecarboxamide
CID 146422801
2-cyclohexyl-N-(5-methyl-2-phenylpyrazol-3-yl)oxypropanamide
CID 150598123
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate
CID 146422622
(1-phenyltetrazol-5-yl)methyl cyclopentanecarboxylate
CID 60602109
(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate
CID 146423997
(5-methyl-2-phenylpyrazol-3-yl) N,N-diphenylcarbamate
CID 155801902
(2,6-dimethylpiperidin-1-yl)-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 110685968
(5-methyl-2-phenylpyrazol-3-yl) heptanoate
CID 155801802
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717201

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate?
The IUPAC name of [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate (CID 146422853) is [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate.
What is the SMILES notation for [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate?
The canonical SMILES for [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate is Cc1cc(OCOC(=O)C2CCCC2)n(-c2ccc(Cc3cc(OCOC(=O)C4CCCCC4)n(-c4ccccc4)n3)cc2)n1.
What is the InChIKey of [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate?
The InChIKey is KXINWMLCNFDZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6/c1-25-20-32(42-23-44-35(41)28-12-8-9-13-28)38(36-25)31-18-16-26(17-19-31)21-29-22-33(39(37-29)30-14-6-3-7-15-30)43-24-45-34(40)27-10-4-2-5-11-27/h3,6-7,14-20,22,27-28H,2,4-5,8-13,21,23-24H2,1H3.
What are the key properties of [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate?
[3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate has a molecular weight of 612.73 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 146422853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).