1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea

C21H18F6N4O — CID 155521754

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
SMILESCC(C)c1cc(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n[nH]1
InChIInChI=1S/C21H18F6N4O/c1-11(2)17-10-18(31-30-17)12-4-3-5-15(6-12)28-19(32)29-16-8-13(20(22,23)24)7-14(9-16)21(25,26)27/h3-11H,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyBJIQOLGGHRAXIP-UHFFFAOYSA-N
MW456.39 g/mol
LogP6.88
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea (PubChem CID 155521754) has the molecular formula C21H18F6N4O and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
PubChem CID155521754
Molecular FormulaC21H18F6N4O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea
SMILESCC(C)c1cc(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n[nH]1
InChIInChI=1S/C21H18F6N4O/c1-11(2)17-10-18(31-30-17)12-4-3-5-15(6-12)28-19(32)29-16-8-13(20(22,23)24)7-14(9-16)21(25,26)27/h3-11H,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyBJIQOLGGHRAXIP-UHFFFAOYSA-N
XLogP6.88
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylimidazol-1-yl)-N-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 155565320
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286137
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 43992106
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
2-hydroxy-1-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-one
CID 70930857
1-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3654278
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 30677618

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea (CID 155521754) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea is CC(C)c1cc(-c2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n[nH]1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
The InChIKey is BJIQOLGGHRAXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O/c1-11(2)17-10-18(31-30-17)12-4-3-5-15(6-12)28-19(32)29-16-8-13(20(22,23)24)7-14(9-16)21(25,26)27/h3-11H,1-2H3,(H,30,31)(H2,28,29,32).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea has a molecular weight of 456.39 g/mol, XLogP of 6.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 155521754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).