4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide

C12H19F2N5O — CID 49127153

IUPAC4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCn1cc(CNC(=O)N2CCN(CC(F)F)CC2)cn1
InChIInChI=1S/C12H19F2N5O/c1-17-8-10(7-16-17)6-15-12(20)19-4-2-18(3-5-19)9-11(13)14/h7-8,11H,2-6,9H2,1H3,(H,15,20)
InChIKeyKUTOJNPUKPNVKH-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.51
Rot. Bonds4

About 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide

4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 49127153) has the molecular formula C12H19F2N5O and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
PubChem CID49127153
Molecular FormulaC12H19F2N5O
Molecular Weight287.31 g/mol
Exact Mass287.16
IUPAC Name4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCn1cc(CNC(=O)N2CCN(CC(F)F)CC2)cn1
InChIInChI=1S/C12H19F2N5O/c1-17-8-10(7-16-17)6-15-12(20)19-4-2-18(3-5-19)9-11(13)14/h7-8,11H,2-6,9H2,1H3,(H,15,20)
InChIKeyKUTOJNPUKPNVKH-UHFFFAOYSA-N
XLogP0.51
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide (CID 49127153) is 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide is Cn1cc(CNC(=O)N2CCN(CC(F)F)CC2)cn1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is KUTOJNPUKPNVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N5O/c1-17-8-10(7-16-17)6-15-12(20)19-4-2-18(3-5-19)9-11(13)14/h7-8,11H,2-6,9H2,1H3,(H,15,20).
What are the key properties of 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 287.31 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 49127153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).