1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea

C13H11ClF2N4O2 — CID 166349854

IUPAC1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea
SMILESO=C(Nc1cc(F)cc(Cl)c1F)Nc1n[nH]c2c1COCC2
InChIInChI=1S/C13H11ClF2N4O2/c14-8-3-6(15)4-10(11(8)16)17-13(21)18-12-7-5-22-2-1-9(7)19-20-12/h3-4H,1-2,5H2,(H3,17,18,19,20,21)
InChIKeyIZPBVKVGCPRQSX-UHFFFAOYSA-N
MW328.71 g/mol
LogP3.06
Rot. Bonds2

About 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea

1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea (PubChem CID 166349854) has the molecular formula C13H11ClF2N4O2 and a molecular weight of 328.71 g/mol. Its IUPAC name is 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea
PubChem CID166349854
Molecular FormulaC13H11ClF2N4O2
Molecular Weight328.71 g/mol
Exact Mass328.05
IUPAC Name1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea
SMILESO=C(Nc1cc(F)cc(Cl)c1F)Nc1n[nH]c2c1COCC2
InChIInChI=1S/C13H11ClF2N4O2/c14-8-3-6(15)4-10(11(8)16)17-13(21)18-12-7-5-22-2-1-9(7)19-20-12/h3-4H,1-2,5H2,(H3,17,18,19,20,21)
InChIKeyIZPBVKVGCPRQSX-UHFFFAOYSA-N
XLogP3.06
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea?
The IUPAC name of 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea (CID 166349854) is 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea.
What is the SMILES notation for 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea?
The canonical SMILES for 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea is O=C(Nc1cc(F)cc(Cl)c1F)Nc1n[nH]c2c1COCC2.
What is the InChIKey of 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea?
The InChIKey is IZPBVKVGCPRQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4O2/c14-8-3-6(15)4-10(11(8)16)17-13(21)18-12-7-5-22-2-1-9(7)19-20-12/h3-4H,1-2,5H2,(H3,17,18,19,20,21).
What are the key properties of 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea?
1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea has a molecular weight of 328.71 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,5-difluorophenyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)urea is sourced from PubChem (CID 166349854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).