1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea

C17H21F3N4O — CID 171133012

IUPAC1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCc1nn(CC(F)(F)F)c(C)c1NC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C17H21F3N4O/c1-10(2)13-5-7-14(8-6-13)21-16(25)22-15-11(3)23-24(12(15)4)9-17(18,19)20/h5-8,10H,9H2,1-4H3,(H2,21,22,25)
InChIKeyJVJFQWADOFCRPN-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.83
Rot. Bonds4

About 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea

1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 171133012) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID171133012
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCc1nn(CC(F)(F)F)c(C)c1NC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C17H21F3N4O/c1-10(2)13-5-7-14(8-6-13)21-16(25)22-15-11(3)23-24(12(15)4)9-17(18,19)20/h5-8,10H,9H2,1-4H3,(H2,21,22,25)
InChIKeyJVJFQWADOFCRPN-UHFFFAOYSA-N
XLogP4.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
1-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-propan-2-ylphenyl)urea
CID 35766434
1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19447801
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677036
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17183398
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
1-(4-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 4885076
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677717
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
1-(3,4-dichlorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17379527
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dimethylphenyl)urea
CID 17374961

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea (CID 171133012) is 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea is Cc1nn(CC(F)(F)F)c(C)c1NC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is JVJFQWADOFCRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-10(2)13-5-7-14(8-6-13)21-16(25)22-15-11(3)23-24(12(15)4)9-17(18,19)20/h5-8,10H,9H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea?
1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 354.38 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 171133012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).