3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile

C23H18ClN5O — CID 6104113

IUPAC3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5O/c1-16-21(23(30)29(26-16)20-6-3-2-4-7-20)14-18-15-28(13-5-12-25)27-22(18)17-8-10-19(24)11-9-17/h2-4,6-11,14-15H,5,13H2,1H3/b21-14-
InChIKeyFKQIRCPLQHRCIX-STZFKDTASA-N
MW415.88 g/mol
LogP4.92
Rot. Bonds5

About 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile

3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile (PubChem CID 6104113) has the molecular formula C23H18ClN5O and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile
PubChem CID6104113
Molecular FormulaC23H18ClN5O
Molecular Weight415.88 g/mol
Exact Mass415.12
IUPAC Name3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN5O/c1-16-21(23(30)29(26-16)20-6-3-2-4-7-20)14-18-15-28(13-5-12-25)27-22(18)17-8-10-19(24)11-9-17/h2-4,6-11,14-15H,5,13H2,1H3/b21-14-
InChIKeyFKQIRCPLQHRCIX-STZFKDTASA-N
XLogP4.92
TPSA74.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile (CID 6104113) is 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC#N)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile?
The InChIKey is FKQIRCPLQHRCIX-STZFKDTASA-N. The full InChI is InChI=1S/C23H18ClN5O/c1-16-21(23(30)29(26-16)20-6-3-2-4-7-20)14-18-15-28(13-5-12-25)27-22(18)17-8-10-19(24)11-9-17/h2-4,6-11,14-15H,5,13H2,1H3/b21-14-.
What are the key properties of 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile?
3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile has a molecular weight of 415.88 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 6104113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).