1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea

C19H18F2N4OS — CID 86266316

IUPAC1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea
SMILESO=C(NCCn1nc(-c2ccsc2)cc1C1CC1)Nc1c(F)cccc1F
InChIInChI=1S/C19H18F2N4OS/c20-14-2-1-3-15(21)18(14)23-19(26)22-7-8-25-17(12-4-5-12)10-16(24-25)13-6-9-27-11-13/h1-3,6,9-12H,4-5,7-8H2,(H2,22,23,26)
InChIKeyQBFZVXDXRCTALK-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.59
Rot. Bonds6

About 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea

1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea (PubChem CID 86266316) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea
PubChem CID86266316
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea
SMILESO=C(NCCn1nc(-c2ccsc2)cc1C1CC1)Nc1c(F)cccc1F
InChIInChI=1S/C19H18F2N4OS/c20-14-2-1-3-15(21)18(14)23-19(26)22-7-8-25-17(12-4-5-12)10-16(24-25)13-6-9-27-11-13/h1-3,6,9-12H,4-5,7-8H2,(H2,22,23,26)
InChIKeyQBFZVXDXRCTALK-UHFFFAOYSA-N
XLogP4.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea (CID 86266316) is 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea is O=C(NCCn1nc(-c2ccsc2)cc1C1CC1)Nc1c(F)cccc1F.
What is the InChIKey of 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is QBFZVXDXRCTALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c20-14-2-1-3-15(21)18(14)23-19(26)22-7-8-25-17(12-4-5-12)10-16(24-25)13-6-9-27-11-13/h1-3,6,9-12H,4-5,7-8H2,(H2,22,23,26).
What are the key properties of 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea?
1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 388.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-cyclopropyl-3-thiophen-3-ylpyrazol-1-yl)ethyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 86266316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).