(2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide

C13H19F2N3O2 — CID 126436664

IUPAC(2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide
SMILESC[C@@H](C(=O)NCC1(O)CCC(F)(F)CC1)n1cccn1
InChIInChI=1S/C13H19F2N3O2/c1-10(18-8-2-7-17-18)11(19)16-9-12(20)3-5-13(14,15)6-4-12/h2,7-8,10,20H,3-6,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyRHWWTEVGEBPHNE-JTQLQIEISA-N
MW287.31 g/mol
LogP1.50
Rot. Bonds4

About (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide

(2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide (PubChem CID 126436664) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide
PubChem CID126436664
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide
SMILESC[C@@H](C(=O)NCC1(O)CCC(F)(F)CC1)n1cccn1
InChIInChI=1S/C13H19F2N3O2/c1-10(18-8-2-7-17-18)11(19)16-9-12(20)3-5-13(14,15)6-4-12/h2,7-8,10,20H,3-6,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyRHWWTEVGEBPHNE-JTQLQIEISA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide?
The IUPAC name of (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide (CID 126436664) is (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide.
What is the SMILES notation for (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide?
The canonical SMILES for (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide is C[C@@H](C(=O)NCC1(O)CCC(F)(F)CC1)n1cccn1.
What is the InChIKey of (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide?
The InChIKey is RHWWTEVGEBPHNE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-10(18-8-2-7-17-18)11(19)16-9-12(20)3-5-13(14,15)6-4-12/h2,7-8,10,20H,3-6,9H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide?
(2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide has a molecular weight of 287.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 126436664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).