1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea

C18H18F6N4O — CID 18677119

IUPAC1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)NC1CCCCC1
InChIInChI=1S/C18H18F6N4O/c19-17(20,21)14-10-15(18(22,23)24)28(27-14)13-8-6-12(7-9-13)26-16(29)25-11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,25,26,29)
InChIKeySYCAEBCFAQFBQV-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.36
Rot. Bonds3

About 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea

1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea (PubChem CID 18677119) has the molecular formula C18H18F6N4O and a molecular weight of 420.36 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea
PubChem CID18677119
Molecular FormulaC18H18F6N4O
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)NC1CCCCC1
InChIInChI=1S/C18H18F6N4O/c19-17(20,21)14-10-15(18(22,23)24)28(27-14)13-8-6-12(7-9-13)26-16(29)25-11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,25,26,29)
InChIKeySYCAEBCFAQFBQV-UHFFFAOYSA-N
XLogP5.36
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea (CID 18677119) is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)NC1CCCCC1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea?
The InChIKey is SYCAEBCFAQFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O/c19-17(20,21)14-10-15(18(22,23)24)28(27-14)13-8-6-12(7-9-13)26-16(29)25-11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,25,26,29).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea?
1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea has a molecular weight of 420.36 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-cyclohexylurea is sourced from PubChem (CID 18677119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).