1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

C21H21ClF2N4O2 — CID 18449856

IUPAC1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(C(O)(F)F)cc2)n1
InChIInChI=1S/C21H21ClF2N4O2/c1-20(2,3)17-12-18(26-19(29)25-15-8-6-14(22)7-9-15)28(27-17)16-10-4-13(5-11-16)21(23,24)30/h4-12,30H,1-3H3,(H2,25,26,29)
InChIKeyXCGJTRMDVSHJFT-UHFFFAOYSA-N
MW434.87 g/mol
LogP5.51
Rot. Bonds4

About 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 18449856) has the molecular formula C21H21ClF2N4O2 and a molecular weight of 434.87 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID18449856
Molecular FormulaC21H21ClF2N4O2
Molecular Weight434.87 g/mol
Exact Mass434.13
IUPAC Name1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(C(O)(F)F)cc2)n1
InChIInChI=1S/C21H21ClF2N4O2/c1-20(2,3)17-12-18(26-19(29)25-15-8-6-14(22)7-9-15)28(27-17)16-10-4-13(5-11-16)21(23,24)30/h4-12,30H,1-3H3,(H2,25,26,29)
InChIKeyXCGJTRMDVSHJFT-UHFFFAOYSA-N
XLogP5.51
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 18449856) is 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(C(O)(F)F)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is XCGJTRMDVSHJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2/c1-20(2,3)17-12-18(26-19(29)25-15-8-6-14(22)7-9-15)28(27-17)16-10-4-13(5-11-16)21(23,24)30/h4-12,30H,1-3H3,(H2,25,26,29).
What are the key properties of 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 434.87 g/mol, XLogP of 5.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-[difluoro(hydroxy)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 18449856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).