4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile

C12H8ClN3O — CID 43259460

IUPAC4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C=O
InChIInChI=1S/C12H8ClN3O/c1-8-11(7-17)12(13)16(15-8)10-4-2-9(6-14)3-5-10/h2-5,7H,1H3
InChIKeyBPXQIOPKYFMWQK-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.52
Rot. Bonds2

About 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile

4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile (PubChem CID 43259460) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile
PubChem CID43259460
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)c(Cl)c1C=O
InChIInChI=1S/C12H8ClN3O/c1-8-11(7-17)12(13)16(15-8)10-4-2-9(6-14)3-5-10/h2-5,7H,1H3
InChIKeyBPXQIOPKYFMWQK-UHFFFAOYSA-N
XLogP2.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-3-ethyl-4-formylpyrazol-1-yl)benzonitrile
CID 43259457
5-chloro-1-(4-ethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 82303923
5-chloro-1-(2,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 82296761
4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile
CID 66021994
3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 4543971
4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 68991867
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
CID 16767663
4-(4,5-dimethyltriazol-2-yl)benzonitrile
CID 171625810
(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile
CID 2795287
4-(3-formylpyrazol-1-yl)benzonitrile
CID 87787236
5-chloro-1-(4-chlorophenyl)-3-ethylpyrazole-4-carbaldehyde
CID 43145573

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile (CID 43259460) is 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile is Cc1nn(-c2ccc(C#N)cc2)c(Cl)c1C=O.
What is the InChIKey of 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile?
The InChIKey is BPXQIOPKYFMWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c1-8-11(7-17)12(13)16(15-8)10-4-2-9(6-14)3-5-10/h2-5,7H,1H3.
What are the key properties of 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile?
4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile has a molecular weight of 245.67 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 43259460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).