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

C11H15F2N7O — CID 71984830

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(Cn1cncn1)NC(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C11H15F2N7O/c1-8(3-20-7-14-6-16-20)17-11(21)18-9-2-15-19(4-9)5-10(12)13/h2,4,6-8,10H,3,5H2,1H3,(H2,17,18,21)
InChIKeyAFWXUMPRSBZNLM-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.95
Rot. Bonds6

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

1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 71984830) has the molecular formula C11H15F2N7O and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID71984830
Molecular FormulaC11H15F2N7O
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCC(Cn1cncn1)NC(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C11H15F2N7O/c1-8(3-20-7-14-6-16-20)17-11(21)18-9-2-15-19(4-9)5-10(12)13/h2,4,6-8,10H,3,5H2,1H3,(H2,17,18,21)
InChIKeyAFWXUMPRSBZNLM-UHFFFAOYSA-N
XLogP0.95
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 71984830) is 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is CC(Cn1cncn1)NC(=O)Nc1cnn(CC(F)F)c1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is AFWXUMPRSBZNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N7O/c1-8(3-20-7-14-6-16-20)17-11(21)18-9-2-15-19(4-9)5-10(12)13/h2,4,6-8,10H,3,5H2,1H3,(H2,17,18,21).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 299.29 g/mol, XLogP of 0.95, 6 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-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 71984830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).