5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide

C18H28FN3O2 — CID 88913034

IUPAC5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1c(C)nn(C)c1F)C(C)C1CCC(C)=CC1(C)C
InChIInChI=1S/C18H28FN3O2/c1-11-8-9-14(18(4,5)10-11)13(3)22(24-7)17(23)15-12(2)20-21(6)16(15)19/h10,13-14H,8-9H2,1-7H3
InChIKeyVEKSGHROEKRZSG-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.64
Rot. Bonds4

About 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide

5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 88913034) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide
PubChem CID88913034
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1c(C)nn(C)c1F)C(C)C1CCC(C)=CC1(C)C
InChIInChI=1S/C18H28FN3O2/c1-11-8-9-14(18(4,5)10-11)13(3)22(24-7)17(23)15-12(2)20-21(6)16(15)19/h10,13-14H,8-9H2,1-7H3
InChIKeyVEKSGHROEKRZSG-UHFFFAOYSA-N
XLogP3.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.64
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 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide (CID 88913034) is 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide is CON(C(=O)c1c(C)nn(C)c1F)C(C)C1CCC(C)=CC1(C)C.
What is the InChIKey of 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is VEKSGHROEKRZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-11-8-9-14(18(4,5)10-11)13(3)22(24-7)17(23)15-12(2)20-21(6)16(15)19/h10,13-14H,8-9H2,1-7H3.
What are the key properties of 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide?
5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 88913034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).