1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea

C21H15F4N5O2 — CID 162663696

IUPAC1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C21H15F4N5O2/c22-12-3-1-4-13(9-12)30-14(10-18(29-30)21(23,24)25)11-26-20(32)28-17-6-2-5-16-15(17)7-8-19(31)27-16/h1-10H,11H2,(H,27,31)(H2,26,28,32)
InChIKeyUFHIPPKVVCUJTD-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.19
Rot. Bonds4

About 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea

1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (PubChem CID 162663696) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
PubChem CID162663696
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C21H15F4N5O2/c22-12-3-1-4-13(9-12)30-14(10-18(29-30)21(23,24)25)11-26-20(32)28-17-6-2-5-16-15(17)7-8-19(31)27-16/h1-10H,11H2,(H,27,31)(H2,26,28,32)
InChIKeyUFHIPPKVVCUJTD-UHFFFAOYSA-N
XLogP4.19
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The IUPAC name of 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (CID 162663696) is 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The canonical SMILES for 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)Nc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The InChIKey is UFHIPPKVVCUJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c22-12-3-1-4-13(9-12)30-14(10-18(29-30)21(23,24)25)11-26-20(32)28-17-6-2-5-16-15(17)7-8-19(31)27-16/h1-10H,11H2,(H,27,31)(H2,26,28,32).
What are the key properties of 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea has a molecular weight of 445.38 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is sourced from PubChem (CID 162663696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).