1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea

C14H13F2N7O — CID 71867165

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2nccn2)cc1)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C14H13F2N7O/c15-13(16)9-22-8-11(7-19-22)21-14(24)20-10-1-3-12(4-2-10)23-17-5-6-18-23/h1-8,13H,9H2,(H2,20,21,24)
InChIKeySXPUGFIZHRJXJN-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.37
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea (PubChem CID 71867165) has the molecular formula C14H13F2N7O and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea
PubChem CID71867165
Molecular FormulaC14H13F2N7O
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2nccn2)cc1)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C14H13F2N7O/c15-13(16)9-22-8-11(7-19-22)21-14(24)20-10-1-3-12(4-2-10)23-17-5-6-18-23/h1-8,13H,9H2,(H2,20,21,24)
InChIKeySXPUGFIZHRJXJN-UHFFFAOYSA-N
XLogP2.37
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2-methylpropyl)pyrazol-4-yl]-3-[4-(triazol-1-yl)phenyl]urea
CID 71861224
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111521217
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111926554
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
CID 71984854
2-amino-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]pentanamide
CID 119328796
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111521235
1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea
CID 78896659
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-hydroxycyclopentane-1-carboxamide
CID 111458225
1-[4-(1-aminoethyl)phenyl]-3-(1-ethylpyrazol-4-yl)urea
CID 61339861
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 71984828
N'-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-(2,3-difluorophenyl)oxamide
CID 75387716
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-fluoro-4-hydroxybenzamide
CID 86783234

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea (CID 71867165) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea is O=C(Nc1ccc(-n2nccn2)cc1)Nc1cnn(CC(F)F)c1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea?
The InChIKey is SXPUGFIZHRJXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N7O/c15-13(16)9-22-8-11(7-19-22)21-14(24)20-10-1-3-12(4-2-10)23-17-5-6-18-23/h1-8,13H,9H2,(H2,20,21,24).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea has a molecular weight of 333.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea is sourced from PubChem (CID 71867165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).