3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile

C33H20ClN5O2 — CID 50906232

IUPAC3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C(=O)c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H20ClN5O2/c34-24-16-18-25(19-17-24)38-21-28(30(36-38)32(40)23-12-6-2-7-13-23)33(41)29-27(20-35)31(22-10-4-1-5-11-22)39(37-29)26-14-8-3-9-15-26/h1-19,21H
InChIKeyDGETXYYRGPEOGN-UHFFFAOYSA-N
MW554.01 g/mol
LogP6.71
Rot. Bonds7

About 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile

3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50906232) has the molecular formula C33H20ClN5O2 and a molecular weight of 554.01 g/mol. Its IUPAC name is 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50906232
Molecular FormulaC33H20ClN5O2
Molecular Weight554.01 g/mol
Exact Mass553.13
IUPAC Name3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C(=O)c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H20ClN5O2/c34-24-16-18-25(19-17-24)38-21-28(30(36-38)32(40)23-12-6-2-7-13-23)33(41)29-27(20-35)31(22-10-4-1-5-11-22)39(37-29)26-14-8-3-9-15-26/h1-19,21H
InChIKeyDGETXYYRGPEOGN-UHFFFAOYSA-N
XLogP6.71
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.01
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(4-chlorophenyl)-4-(4-methylbenzoyl)-1H-pyrazol-3-yl]ethanone
CID 902113
3-[3-(4-Cyano-1,5-diphenylpyrazole-3-carbonyl)-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
CID 50905594
3-(3-Acetyl-1-phenylpyrazole-4-carbonyl)-1,5-diphenylpyrazole-4-carbonitrile
CID 50908384
1-[4-benzoyl-1-(4-chlorophenyl)-1H-pyrazol-3-yl]ethanone
CID 902112
1-[4-[4-Benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277743
1-[4-[4-Benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277744
1-[4-[4-(4-Benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277905
1-[4-[4-[4-Benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45278058
(E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277746
(E)-1-[4-[4-benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277747
(E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277903
1-[4-[4-[4-Benzoyl-1-(4-methylphenyl)pyrazole-3-carbonyl]-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277906

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile (CID 50906232) is 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile is N#Cc1c(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C(=O)c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is DGETXYYRGPEOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClN5O2/c34-24-16-18-25(19-17-24)38-21-28(30(36-38)32(40)23-12-6-2-7-13-23)33(41)29-27(20-35)31(22-10-4-1-5-11-22)39(37-29)26-14-8-3-9-15-26/h1-19,21H.
What are the key properties of 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 554.01 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50906232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).