4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C13H17ClF3N3O — CID 4769854

IUPAC4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CCCCCC2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H17ClF3N3O/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,18,21)
InChIKeyRFBCZCMHXQOLRH-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.54
Rot. Bonds2

About 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4769854) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID4769854
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CCCCCC2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H17ClF3N3O/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,18,21)
InChIKeyRFBCZCMHXQOLRH-UHFFFAOYSA-N
XLogP3.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4769854) is 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NC2CCCCCC2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is RFBCZCMHXQOLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c1-20-11(13(15,16)17)9(14)10(19-20)12(21)18-8-6-4-2-3-5-7-8/h8H,2-7H2,1H3,(H,18,21).
What are the key properties of 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 323.75 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4769854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).