[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C41H40F3N5O3 — CID 6175260

IUPAC[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n2)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C41H40F3N5O3/c1-5-51-31-18-10-26(11-19-31)22-30-8-7-9-33-38(30)47-49(39(33)29-16-20-32(21-17-29)52-6-2)40(50)35-24-37-45-34(23-36(41(42,43)44)48(37)46-35)28-14-12-27(13-15-28)25(3)4/h10-25,33,39H,5-9H2,1-4H3/b30-22+
InChIKeyGDRYFAQFUUUKHQ-JBASAIQMSA-N
MW707.80 g/mol
LogP9.77
Rot. Bonds9

About [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 6175260) has the molecular formula C41H40F3N5O3 and a molecular weight of 707.80 g/mol. Its IUPAC name is [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID6175260
Molecular FormulaC41H40F3N5O3
Molecular Weight707.80 g/mol
Exact Mass707.31
IUPAC Name[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n2)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C41H40F3N5O3/c1-5-51-31-18-10-26(11-19-31)22-30-8-7-9-33-38(30)47-49(39(33)29-16-20-32(21-17-29)52-6-2)40(50)35-24-37-45-34(23-36(41(42,43)44)48(37)46-35)28-14-12-27(13-15-28)25(3)4/h10-25,33,39H,5-9H2,1-4H3/b30-22+
InChIKeyGDRYFAQFUUUKHQ-JBASAIQMSA-N
XLogP9.77
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.80
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 6175260) is [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is CCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n2)C3c2ccc(OCC)cc2)cc1.
What is the InChIKey of [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is GDRYFAQFUUUKHQ-JBASAIQMSA-N. The full InChI is InChI=1S/C41H40F3N5O3/c1-5-51-31-18-10-26(11-19-31)22-30-8-7-9-33-38(30)47-49(39(33)29-16-20-32(21-17-29)52-6-2)40(50)35-24-37-45-34(23-36(41(42,43)44)48(37)46-35)28-14-12-27(13-15-28)25(3)4/h10-25,33,39H,5-9H2,1-4H3/b30-22+.
What are the key properties of [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 707.80 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 6175260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).