2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile

C14H9ClN4 — CID 737076

IUPAC2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)C#N
InChIInChI=1S/C14H9ClN4/c1-10-13(7-11(8-16)9-17)14(15)19(18-10)12-5-3-2-4-6-12/h2-7H,1H3
InChIKeyJLULGJXCYHRHFH-UHFFFAOYSA-N
MW268.71 g/mol
LogP3.26
Rot. Bonds2

About 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile

2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile (PubChem CID 737076) has the molecular formula C14H9ClN4 and a molecular weight of 268.71 g/mol. Its IUPAC name is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
PubChem CID737076
Molecular FormulaC14H9ClN4
Molecular Weight268.71 g/mol
Exact Mass268.05
IUPAC Name2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)C#N
InChIInChI=1S/C14H9ClN4/c1-10-13(7-11(8-16)9-17)14(15)19(18-10)12-5-3-2-4-6-12/h2-7H,1H3
InChIKeyJLULGJXCYHRHFH-UHFFFAOYSA-N
XLogP3.26
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

Dimethylphenylpyrazole
CID 70800
2-chloro-4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzonitrile
CID 57398385
2-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile
CID 2804987
1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazole
CID 661809
2-Chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile
CID 2804374
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6483733
5-chloro-4-(chloromethyl)-3-methyl-1-phenyl-1H-pyrazole
CID 4962775
3-[5-chloro-1-(4-chlorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 2361698
3-[5-chloro-1-(2-chlorophenyl)-3-methyl-1H-pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 2444836
5-Amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
CID 2571179
[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
CID 6875419
2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
CID 1234240

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile (CID 737076) is 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile is Cc1nn(-c2ccccc2)c(Cl)c1C=C(C#N)C#N.
What is the InChIKey of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile?
The InChIKey is JLULGJXCYHRHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4/c1-10-13(7-11(8-16)9-17)14(15)19(18-10)12-5-3-2-4-6-12/h2-7H,1H3.
What are the key properties of 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile?
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile has a molecular weight of 268.71 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile is sourced from PubChem (CID 737076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).