1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile

C14H18F2N4O — CID 49061220

IUPAC1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCC(C#N)CC1
InChIInChI=1S/C14H18F2N4O/c1-9-12(10(2)20(18-9)14(15)16)7-13(21)19-5-3-11(8-17)4-6-19/h11,14H,3-7H2,1-2H3
InChIKeyIARQDLYUODEQEN-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.20
Rot. Bonds3

About 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile

1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile (PubChem CID 49061220) has the molecular formula C14H18F2N4O and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile
PubChem CID49061220
Molecular FormulaC14H18F2N4O
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCC(C#N)CC1
InChIInChI=1S/C14H18F2N4O/c1-9-12(10(2)20(18-9)14(15)16)7-13(21)19-5-3-11(8-17)4-6-19/h11,14H,3-7H2,1-2H3
InChIKeyIARQDLYUODEQEN-UHFFFAOYSA-N
XLogP2.20
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile (CID 49061220) is 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile?
The InChIKey is IARQDLYUODEQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O/c1-9-12(10(2)20(18-9)14(15)16)7-13(21)19-5-3-11(8-17)4-6-19/h11,14H,3-7H2,1-2H3.
What are the key properties of 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile?
1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile has a molecular weight of 296.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49061220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).