methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate

C20H28F2N2O4 — CID 123479469

IUPACmethyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate
SMILESC=CCOC(=O)C1(C)CCC(n2ncc(C(=O)OC)c2C(F)(F)CC)C(C)C1
InChIInChI=1S/C20H28F2N2O4/c1-6-10-28-18(26)19(4)9-8-15(13(3)11-19)24-16(20(21,22)7-2)14(12-23-24)17(25)27-5/h6,12-13,15H,1,7-11H2,2-5H3
InChIKeyCGXNQHAFUGVTSM-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.27
Rot. Bonds7

About methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate

methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate (PubChem CID 123479469) has the molecular formula C20H28F2N2O4 and a molecular weight of 398.45 g/mol. Its IUPAC name is methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate
PubChem CID123479469
Molecular FormulaC20H28F2N2O4
Molecular Weight398.45 g/mol
Exact Mass398.20
IUPAC Namemethyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate
SMILESC=CCOC(=O)C1(C)CCC(n2ncc(C(=O)OC)c2C(F)(F)CC)C(C)C1
InChIInChI=1S/C20H28F2N2O4/c1-6-10-28-18(26)19(4)9-8-15(13(3)11-19)24-16(20(21,22)7-2)14(12-23-24)17(25)27-5/h6,12-13,15H,1,7-11H2,2-5H3
InChIKeyCGXNQHAFUGVTSM-UHFFFAOYSA-N
XLogP4.27
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate (CID 123479469) is methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate is C=CCOC(=O)C1(C)CCC(n2ncc(C(=O)OC)c2C(F)(F)CC)C(C)C1.
What is the InChIKey of methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate?
The InChIKey is CGXNQHAFUGVTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O4/c1-6-10-28-18(26)19(4)9-8-15(13(3)11-19)24-16(20(21,22)7-2)14(12-23-24)17(25)27-5/h6,12-13,15H,1,7-11H2,2-5H3.
What are the key properties of methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate?
methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate has a molecular weight of 398.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1-difluoropropyl)-1-(2,4-dimethyl-4-prop-2-enoxycarbonylcyclohexyl)pyrazole-4-carboxylate is sourced from PubChem (CID 123479469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).