N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C14H20F3N3O2 — CID 119044752

IUPACN-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCOC1(CNC(=O)c2cnn(CC(F)(F)F)c2)CCCCC1
InChIInChI=1S/C14H20F3N3O2/c1-22-13(5-3-2-4-6-13)9-18-12(21)11-7-19-20(8-11)10-14(15,16)17/h7-8H,2-6,9-10H2,1H3,(H,18,21)
InChIKeyWSKCNUDKPRJFCE-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.52
Rot. Bonds5

About N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 119044752) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID119044752
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC NameN-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCOC1(CNC(=O)c2cnn(CC(F)(F)F)c2)CCCCC1
InChIInChI=1S/C14H20F3N3O2/c1-22-13(5-3-2-4-6-13)9-18-12(21)11-7-19-20(8-11)10-14(15,16)17/h7-8H,2-6,9-10H2,1H3,(H,18,21)
InChIKeyWSKCNUDKPRJFCE-UHFFFAOYSA-N
XLogP2.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 119044752) is N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is COC1(CNC(=O)c2cnn(CC(F)(F)F)c2)CCCCC1.
What is the InChIKey of N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is WSKCNUDKPRJFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-22-13(5-3-2-4-6-13)9-18-12(21)11-7-19-20(8-11)10-14(15,16)17/h7-8H,2-6,9-10H2,1H3,(H,18,21).
What are the key properties of N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 319.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methoxycyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 119044752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).