N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide

C13H19F2N3O2 — CID 138022380

IUPACN-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(F)(F)C2(O)CCCCC2)cn1
InChIInChI=1S/C13H19F2N3O2/c1-18-8-10(7-17-18)11(19)16-9-13(14,15)12(20)5-3-2-4-6-12/h7-8,20H,2-6,9H2,1H3,(H,16,19)
InChIKeyOIITYLXZDQHLBP-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.48
Rot. Bonds4

About N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide

N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 138022380) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID138022380
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC NameN-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC(F)(F)C2(O)CCCCC2)cn1
InChIInChI=1S/C13H19F2N3O2/c1-18-8-10(7-17-18)11(19)16-9-13(14,15)12(20)5-3-2-4-6-12/h7-8,20H,2-6,9H2,1H3,(H,16,19)
InChIKeyOIITYLXZDQHLBP-UHFFFAOYSA-N
XLogP1.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide (CID 138022380) is N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC(F)(F)C2(O)CCCCC2)cn1.
What is the InChIKey of N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is OIITYLXZDQHLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-18-8-10(7-17-18)11(19)16-9-13(14,15)12(20)5-3-2-4-6-12/h7-8,20H,2-6,9H2,1H3,(H,16,19).
What are the key properties of N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide?
N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 287.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 138022380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).