2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone

C21H21F3N4O — CID 58267482

IUPAC2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone
SMILESCn1ccc(CC(=O)c2cccc(Cn3nc(C(F)(F)F)c4c3CCCC4)c2)n1
InChIInChI=1S/C21H21F3N4O/c1-27-10-9-16(25-27)12-19(29)15-6-4-5-14(11-15)13-28-18-8-3-2-7-17(18)20(26-28)21(22,23)24/h4-6,9-11H,2-3,7-8,12-13H2,1H3
InChIKeyPPXXRYAYOOWKOL-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.99
Rot. Bonds5

About 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone

2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone (PubChem CID 58267482) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone
PubChem CID58267482
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone
SMILESCn1ccc(CC(=O)c2cccc(Cn3nc(C(F)(F)F)c4c3CCCC4)c2)n1
InChIInChI=1S/C21H21F3N4O/c1-27-10-9-16(25-27)12-19(29)15-6-4-5-14(11-15)13-28-18-8-3-2-7-17(18)20(26-28)21(22,23)24/h4-6,9-11H,2-3,7-8,12-13H2,1H3
InChIKeyPPXXRYAYOOWKOL-UHFFFAOYSA-N
XLogP3.99
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
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2-[4-(Pyrrolidin-1-ylmethyl)phenyl]-2H-indazole-7-carboxamide
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2-Phenyl-2-(5-phenyl-1-pyrazolyl)acetophenone
CID 319155
{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone
CID 16190887
2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
CID 166625899
N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392877
N-(1,2-dimethyl-4-phenyl-1H-imidazol-5-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 129192665
US11597728, Example 71
CID 168058522
US11597728, Example 170
CID 168058566
2-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one
CID 172868984
(E)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]prop-2-en-1-one
CID 46703358
1-benzyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 4738558

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone (CID 58267482) is 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone is Cn1ccc(CC(=O)c2cccc(Cn3nc(C(F)(F)F)c4c3CCCC4)c2)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone?
The InChIKey is PPXXRYAYOOWKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-27-10-9-16(25-27)12-19(29)15-6-4-5-14(11-15)13-28-18-8-3-2-7-17(18)20(26-28)21(22,23)24/h4-6,9-11H,2-3,7-8,12-13H2,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone?
2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone has a molecular weight of 402.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-1-[3-[[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 58267482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).