1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea

C15H16F2N4O2 — CID 166303044

IUPAC1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea
SMILESO=C(Nc1cccc(CC(F)F)c1)Nc1n[nH]c2c1COCC2
InChIInChI=1S/C15H16F2N4O2/c16-13(17)7-9-2-1-3-10(6-9)18-15(22)19-14-11-8-23-5-4-12(11)20-21-14/h1-3,6,13H,4-5,7-8H2,(H3,18,19,20,21,22)
InChIKeyJEMLKMDIRFDZTO-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.93
Rot. Bonds4

About 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea

1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea (PubChem CID 166303044) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.31 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea
PubChem CID166303044
Molecular FormulaC15H16F2N4O2
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Name1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea
SMILESO=C(Nc1cccc(CC(F)F)c1)Nc1n[nH]c2c1COCC2
InChIInChI=1S/C15H16F2N4O2/c16-13(17)7-9-2-1-3-10(6-9)18-15(22)19-14-11-8-23-5-4-12(11)20-21-14/h1-3,6,13H,4-5,7-8H2,(H3,18,19,20,21,22)
InChIKeyJEMLKMDIRFDZTO-UHFFFAOYSA-N
XLogP2.93
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea?
The IUPAC name of 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea (CID 166303044) is 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea.
What is the SMILES notation for 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea?
The canonical SMILES for 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea is O=C(Nc1cccc(CC(F)F)c1)Nc1n[nH]c2c1COCC2.
What is the InChIKey of 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea?
The InChIKey is JEMLKMDIRFDZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c16-13(17)7-9-2-1-3-10(6-9)18-15(22)19-14-11-8-23-5-4-12(11)20-21-14/h1-3,6,13H,4-5,7-8H2,(H3,18,19,20,21,22).
What are the key properties of 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea?
1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea has a molecular weight of 322.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethyl)phenyl]-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea is sourced from PubChem (CID 166303044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).