2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile

C16H18N4OS — CID 56779133

IUPAC2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile
SMILESCc1cnn(CC2CCCCN2C(=O)c2sccc2C#N)c1
InChIInChI=1S/C16H18N4OS/c1-12-9-18-19(10-12)11-14-4-2-3-6-20(14)16(21)15-13(8-17)5-7-22-15/h5,7,9-10,14H,2-4,6,11H2,1H3
InChIKeyKPNLCVBWPCOCDS-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.82
Rot. Bonds3

About 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile

2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile (PubChem CID 56779133) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile
PubChem CID56779133
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile
SMILESCc1cnn(CC2CCCCN2C(=O)c2sccc2C#N)c1
InChIInChI=1S/C16H18N4OS/c1-12-9-18-19(10-12)11-14-4-2-3-6-20(14)16(21)15-13(8-17)5-7-22-15/h5,7,9-10,14H,2-4,6,11H2,1H3
InChIKeyKPNLCVBWPCOCDS-UHFFFAOYSA-N
XLogP2.82
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile?
The IUPAC name of 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile (CID 56779133) is 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile is Cc1cnn(CC2CCCCN2C(=O)c2sccc2C#N)c1.
What is the InChIKey of 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile?
The InChIKey is KPNLCVBWPCOCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-12-9-18-19(10-12)11-14-4-2-3-6-20(14)16(21)15-13(8-17)5-7-22-15/h5,7,9-10,14H,2-4,6,11H2,1H3.
What are the key properties of 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile?
2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile has a molecular weight of 314.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile is sourced from PubChem (CID 56779133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).