1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione

C27H24N4O2 — CID 178184437

IUPAC1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
SMILESCc1c(C=CC(=O)CC(=O)C=Cc2cnn(-c3ccccc3)c2C)cnn1-c1ccccc1
InChIInChI=1S/C27H24N4O2/c1-20-22(18-28-30(20)24-9-5-3-6-10-24)13-15-26(32)17-27(33)16-14-23-19-29-31(21(23)2)25-11-7-4-8-12-25/h3-16,18-19H,17H2,1-2H3
InChIKeyWYVSKBZXCDVJPF-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.93
Rot. Bonds8

About 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione

1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione (PubChem CID 178184437) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
PubChem CID178184437
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
SMILESCc1c(C=CC(=O)CC(=O)C=Cc2cnn(-c3ccccc3)c2C)cnn1-c1ccccc1
InChIInChI=1S/C27H24N4O2/c1-20-22(18-28-30(20)24-9-5-3-6-10-24)13-15-26(32)17-27(33)16-14-23-19-29-31(21(23)2)25-11-7-4-8-12-25/h3-16,18-19H,17H2,1-2H3
InChIKeyWYVSKBZXCDVJPF-UHFFFAOYSA-N
XLogP4.93
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 170873447
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 82528031
5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde
CID 89296931
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
methyl 4-(5-methyl-1-phenylpyrazol-4-yl)-2,4-dioxobutanoate
CID 4736888
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528130
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione (CID 178184437) is 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione is Cc1c(C=CC(=O)CC(=O)C=Cc2cnn(-c3ccccc3)c2C)cnn1-c1ccccc1.
What is the InChIKey of 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is WYVSKBZXCDVJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-20-22(18-28-30(20)24-9-5-3-6-10-24)13-15-26(32)17-27(33)16-14-23-19-29-31(21(23)2)25-11-7-4-8-12-25/h3-16,18-19H,17H2,1-2H3.
What are the key properties of 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione?
1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 436.52 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 178184437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).