1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea

C13H19F2N5O — CID 136520696

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea
SMILESCN1CC=C(CNC(=O)Nc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C13H19F2N5O/c1-19-4-2-10(3-5-19)6-16-13(21)18-11-7-17-20(8-11)9-12(14)15/h2,7-8,12H,3-6,9H2,1H3,(H2,16,18,21)
InChIKeyFVNXJBABAMXSEQ-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.53
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea (PubChem CID 136520696) has the molecular formula C13H19F2N5O and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea
PubChem CID136520696
Molecular FormulaC13H19F2N5O
Molecular Weight299.32 g/mol
Exact Mass299.16
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea
SMILESCN1CC=C(CNC(=O)Nc2cnn(CC(F)F)c2)CC1
InChIInChI=1S/C13H19F2N5O/c1-19-4-2-10(3-5-19)6-16-13(21)18-11-7-17-20(8-11)9-12(14)15/h2,7-8,12H,3-6,9H2,1H3,(H2,16,18,21)
InChIKeyFVNXJBABAMXSEQ-UHFFFAOYSA-N
XLogP1.53
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea (CID 136520696) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea is CN1CC=C(CNC(=O)Nc2cnn(CC(F)F)c2)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea?
The InChIKey is FVNXJBABAMXSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N5O/c1-19-4-2-10(3-5-19)6-16-13(21)18-11-7-17-20(8-11)9-12(14)15/h2,7-8,12H,3-6,9H2,1H3,(H2,16,18,21).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea has a molecular weight of 299.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]urea is sourced from PubChem (CID 136520696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).