1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea

C16H16ClF3N4O2 — CID 21104998

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C16H16ClF3N4O2/c17-10-3-5-11(6-4-10)24-14(16(18,19)20)13(9-22-24)23-15(25)21-8-12-2-1-7-26-12/h3-6,9,12H,1-2,7-8H2,(H2,21,23,25)
InChIKeyCMCOJMRPDPFFIV-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.85
Rot. Bonds4

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 21104998) has the molecular formula C16H16ClF3N4O2 and a molecular weight of 388.78 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
PubChem CID21104998
Molecular FormulaC16H16ClF3N4O2
Molecular Weight388.78 g/mol
Exact Mass388.09
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NCC1CCCO1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C16H16ClF3N4O2/c17-10-3-5-11(6-4-10)24-14(16(18,19)20)13(9-22-24)23-15(25)21-8-12-2-1-7-26-12/h3-6,9,12H,1-2,7-8H2,(H2,21,23,25)
InChIKeyCMCOJMRPDPFFIV-UHFFFAOYSA-N
XLogP3.85
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
1-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 42818227
1-[2-(4-aminophenyl)ethyl]-3-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 21105002
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714874
1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide
CID 16652139
1-(4-chloro-3-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47223543
N'-[4-chloro-2-(trifluoromethyl)phenyl]-N-(oxolan-2-ylmethyl)oxamide
CID 108507658
N-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-fluorobenzamide
CID 21105216
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55526751
1-[2-(4-chlorophenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)urea
CID 113216252
1-(3,5-dichlorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 6466967

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea (CID 21104998) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea is O=C(NCC1CCCO1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is CMCOJMRPDPFFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2/c17-10-3-5-11(6-4-10)24-14(16(18,19)20)13(9-22-24)23-15(25)21-8-12-2-1-7-26-12/h3-6,9,12H,1-2,7-8H2,(H2,21,23,25).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 388.78 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 21104998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).