[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone

C20H21F3N4O2 — CID 50754257

IUPAC[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3N=C4CCCCC4C3(O)C(F)(F)F)[nH]n2)c(C)c1
InChIInChI=1S/C20H21F3N4O2/c1-11-7-8-13(12(2)9-11)16-10-17(25-24-16)18(28)27-19(29,20(21,22)23)14-5-3-4-6-15(14)26-27/h7-10,14,29H,3-6H2,1-2H3,(H,24,25)
InChIKeyNQZXPVCBMDQAAV-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.95
Rot. Bonds2

About [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone

[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone (PubChem CID 50754257) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone.

Molecular Properties

Compound Name[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
PubChem CID50754257
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3N=C4CCCCC4C3(O)C(F)(F)F)[nH]n2)c(C)c1
InChIInChI=1S/C20H21F3N4O2/c1-11-7-8-13(12(2)9-11)16-10-17(25-24-16)18(28)27-19(29,20(21,22)23)14-5-3-4-6-15(14)26-27/h7-10,14,29H,3-6H2,1-2H3,(H,24,25)
InChIKeyNQZXPVCBMDQAAV-UHFFFAOYSA-N
XLogP3.95
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The IUPAC name of [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone (CID 50754257) is [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone.
What is the SMILES notation for [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The canonical SMILES for [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone is Cc1ccc(-c2cc(C(=O)N3N=C4CCCCC4C3(O)C(F)(F)F)[nH]n2)c(C)c1.
What is the InChIKey of [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The InChIKey is NQZXPVCBMDQAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-11-7-8-13(12(2)9-11)16-10-17(25-24-16)18(28)27-19(29,20(21,22)23)14-5-3-4-6-15(14)26-27/h7-10,14,29H,3-6H2,1-2H3,(H,24,25).
What are the key properties of [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone has a molecular weight of 406.41 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone is sourced from PubChem (CID 50754257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).