1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea

C20H14F6N6O — CID 162661041

IUPAC1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C20H14F6N6O/c21-19(22,23)11-4-6-12(7-5-11)32-13(8-17(31-32)20(24,25)26)9-27-18(33)29-15-2-1-3-16-14(15)10-28-30-16/h1-8,10H,9H2,(H,28,30)(H2,27,29,33)
InChIKeyIQJUQMZGZUPRRX-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.11
Rot. Bonds4

About 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea

1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea (PubChem CID 162661041) has the molecular formula C20H14F6N6O and a molecular weight of 468.36 g/mol. Its IUPAC name is 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
PubChem CID162661041
Molecular FormulaC20H14F6N6O
Molecular Weight468.36 g/mol
Exact Mass468.11
IUPAC Name1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C20H14F6N6O/c21-19(22,23)11-4-6-12(7-5-11)32-13(8-17(31-32)20(24,25)26)9-27-18(33)29-15-2-1-3-16-14(15)10-28-30-16/h1-8,10H,9H2,(H,28,30)(H2,27,29,33)
InChIKeyIQJUQMZGZUPRRX-UHFFFAOYSA-N
XLogP5.11
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162660450
1-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162663368
1-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 66644415
1-(5-chloro-1H-indazol-4-yl)-3-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 66644366
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 87087889
1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890522
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea
CID 66551873
1-(1H-indazol-4-yl)-3-[[2-phenoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 46890519
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405
1-[6-(hydroxymethyl)-2-methyl-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 144516125
1-[(3-fluoro-4-piperidin-1-ylphenyl)methyl]-3-(1H-indazol-4-yl)urea
CID 11383021

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea (CID 162661041) is 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The InChIKey is IQJUQMZGZUPRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N6O/c21-19(22,23)11-4-6-12(7-5-11)32-13(8-17(31-32)20(24,25)26)9-27-18(33)29-15-2-1-3-16-14(15)10-28-30-16/h1-8,10H,9H2,(H,28,30)(H2,27,29,33).
What are the key properties of 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea has a molecular weight of 468.36 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 162661041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).