3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide

C12H17F2N3O — CID 114226462

IUPAC3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1[nH]ncc1CNC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C12H17F2N3O/c1-8-10(7-16-17-8)6-15-11(18)9-3-2-4-12(13,14)5-9/h7,9H,2-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyNTPNLIYNXRQYLQ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.16
Rot. Bonds3

About 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide

3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 114226462) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide
PubChem CID114226462
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1[nH]ncc1CNC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C12H17F2N3O/c1-8-10(7-16-17-8)6-15-11(18)9-3-2-4-12(13,14)5-9/h7,9H,2-6H2,1H3,(H,15,18)(H,16,17)
InChIKeyNTPNLIYNXRQYLQ-UHFFFAOYSA-N
XLogP2.16
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide (CID 114226462) is 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide is Cc1[nH]ncc1CNC(=O)C1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is NTPNLIYNXRQYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-8-10(7-16-17-8)6-15-11(18)9-3-2-4-12(13,14)5-9/h7,9H,2-6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide?
3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 257.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 114226462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).