5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole

C16H12ClIN2 — CID 71604582

IUPAC5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole
SMILESCn1ncc(-c2cccc(I)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClIN2/c1-20-16(11-5-7-13(17)8-6-11)15(10-19-20)12-3-2-4-14(18)9-12/h2-10H,1H3
InChIKeyYMQRKPIWWCDKQR-UHFFFAOYSA-N
MW394.64 g/mol
LogP5.01
Rot. Bonds2

About 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole

5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole (PubChem CID 71604582) has the molecular formula C16H12ClIN2 and a molecular weight of 394.64 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole
PubChem CID71604582
Molecular FormulaC16H12ClIN2
Molecular Weight394.64 g/mol
Exact Mass393.97
IUPAC Name5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole
SMILESCn1ncc(-c2cccc(I)c2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClIN2/c1-20-16(11-5-7-13(17)8-6-11)15(10-19-20)12-3-2-4-14(18)9-12/h2-10H,1H3
InChIKeyYMQRKPIWWCDKQR-UHFFFAOYSA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-methylpyrazol-4-amine
CID 28803588
1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone
CID 105495560
3-(5-chloro-1-methylpyrazol-4-yl)phenol
CID 84676422
[4-(4-chlorophenyl)-1-methylpyrazol-5-yl]methanol
CID 89482659
5-(3-chlorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822497
1-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]ethanamine
CID 105497256
3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69206018
5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174283336
tert-butyl 2-[5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrol-3-yl]acetate
CID 158904671
3-methyl-4-[1-methyl-4-(3-methylphenyl)pyrazol-5-yl]pyridine
CID 54318334
3-(4-chloro-1-methylpyrazol-5-yl)-N-(3-chlorophenyl)aniline
CID 10403566
4-(3-chlorophenyl)-1-methyl-5-(pyrrolidin-2-ylmethyl)pyrazole
CID 115053737

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole?
The IUPAC name of 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole (CID 71604582) is 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole is Cn1ncc(-c2cccc(I)c2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole?
The InChIKey is YMQRKPIWWCDKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClIN2/c1-20-16(11-5-7-13(17)8-6-11)15(10-19-20)12-3-2-4-14(18)9-12/h2-10H,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole?
5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole has a molecular weight of 394.64 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(3-iodophenyl)-1-methylpyrazole is sourced from PubChem (CID 71604582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).