3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide

C18H27F2N3O2 — CID 86675337

IUPAC3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)F)C(C)C1CCC(C)=CC1(C)C
InChIInChI=1S/C18H27F2N3O2/c1-11-7-8-14(18(3,4)9-11)12(2)23(25-6)17(24)13-10-22(5)21-15(13)16(19)20/h9-10,12,14,16H,7-8H2,1-6H3
InChIKeyPVSNACCGHQJHRT-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.13
Rot. Bonds5

About 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide

3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 86675337) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide
PubChem CID86675337
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)F)C(C)C1CCC(C)=CC1(C)C
InChIInChI=1S/C18H27F2N3O2/c1-11-7-8-14(18(3,4)9-11)12(2)23(25-6)17(24)13-10-22(5)21-15(13)16(19)20/h9-10,12,14,16H,7-8H2,1-6H3
InChIKeyPVSNACCGHQJHRT-UHFFFAOYSA-N
XLogP4.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide (CID 86675337) is 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide is CON(C(=O)c1cn(C)nc1C(F)F)C(C)C1CCC(C)=CC1(C)C.
What is the InChIKey of 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is PVSNACCGHQJHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-11-7-8-14(18(3,4)9-11)12(2)23(25-6)17(24)13-10-22(5)21-15(13)16(19)20/h9-10,12,14,16H,7-8H2,1-6H3.
What are the key properties of 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 355.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86675337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).