(2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one

C39H32N4O — CID 155550604

IUPAC(2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one
SMILESO=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CCCC/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C39H32N4O/c44-39-31(25-33-27-42(35-21-9-3-10-22-35)40-37(33)29-15-5-1-6-16-29)19-13-14-20-32(39)26-34-28-43(36-23-11-4-12-24-36)41-38(34)30-17-7-2-8-18-30/h1-12,15-18,21-28H,13-14,19-20H2/b31-25+,32-26+
InChIKeyWFSQZMIIRYMGBL-YESHOFFLSA-N
MW572.71 g/mol
LogP9.00
Rot. Bonds6

About (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one

(2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one (PubChem CID 155550604) has the molecular formula C39H32N4O and a molecular weight of 572.71 g/mol. Its IUPAC name is (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one
PubChem CID155550604
Molecular FormulaC39H32N4O
Molecular Weight572.71 g/mol
Exact Mass572.26
IUPAC Name(2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one
SMILESO=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CCCC/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C39H32N4O/c44-39-31(25-33-27-42(35-21-9-3-10-22-35)40-37(33)29-15-5-1-6-16-29)19-13-14-20-32(39)26-34-28-43(36-23-11-4-12-24-36)41-38(34)30-17-7-2-8-18-30/h1-12,15-18,21-28H,13-14,19-20H2/b31-25+,32-26+
InChIKeyWFSQZMIIRYMGBL-YESHOFFLSA-N
XLogP9.00
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one?
The IUPAC name of (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one (CID 155550604) is (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one.
What is the SMILES notation for (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one?
The canonical SMILES for (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CCCC/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one?
The InChIKey is WFSQZMIIRYMGBL-YESHOFFLSA-N. The full InChI is InChI=1S/C39H32N4O/c44-39-31(25-33-27-42(35-21-9-3-10-22-35)40-37(33)29-15-5-1-6-16-29)19-13-14-20-32(39)26-34-28-43(36-23-11-4-12-24-36)41-38(34)30-17-7-2-8-18-30/h1-12,15-18,21-28H,13-14,19-20H2/b31-25+,32-26+.
What are the key properties of (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one?
(2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one has a molecular weight of 572.71 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-2,7-bis[(1,3-diphenylpyrazol-4-yl)methylidene]cycloheptan-1-one is sourced from PubChem (CID 155550604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).