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

C22H18F3N5O2 — CID 162669094

IUPAC1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)c1
InChIInChI=1S/C22H18F3N5O2/c1-13-4-2-5-14(10-13)30-15(11-19(29-30)22(23,24)25)12-26-21(32)28-18-7-3-6-17-16(18)8-9-20(31)27-17/h2-11H,12H2,1H3,(H,27,31)(H2,26,28,32)
InChIKeyIELNVNHRSCEZHF-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.36
Rot. Bonds4

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

1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (PubChem CID 162669094) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
PubChem CID162669094
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)c1
InChIInChI=1S/C22H18F3N5O2/c1-13-4-2-5-14(10-13)30-15(11-19(29-30)22(23,24)25)12-26-21(32)28-18-7-3-6-17-16(18)8-9-20(31)27-17/h2-11H,12H2,1H3,(H,27,31)(H2,26,28,32)
InChIKeyIELNVNHRSCEZHF-UHFFFAOYSA-N
XLogP4.36
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The IUPAC name of 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea (CID 162669094) is 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea.
What is the SMILES notation for 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The canonical SMILES for 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is Cc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)c1.
What is the InChIKey of 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
The InChIKey is IELNVNHRSCEZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13-4-2-5-14(10-13)30-15(11-19(29-30)22(23,24)25)12-26-21(32)28-18-7-3-6-17-16(18)8-9-20(31)27-17/h2-11H,12H2,1H3,(H,27,31)(H2,26,28,32).
What are the key properties of 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea?
1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea has a molecular weight of 441.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(2-oxo-1H-quinolin-5-yl)urea is sourced from PubChem (CID 162669094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).