1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole

C12H12FIN2 — CID 79784476

IUPAC1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1I
InChIInChI=1S/C12H12FIN2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKeyVZZQSNDAKQECMB-UHFFFAOYSA-N
MW330.14 g/mol
LogP3.29
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole

1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole (PubChem CID 79784476) has the molecular formula C12H12FIN2 and a molecular weight of 330.14 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
PubChem CID79784476
Molecular FormulaC12H12FIN2
Molecular Weight330.14 g/mol
Exact Mass330.00
IUPAC Name1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1I
InChIInChI=1S/C12H12FIN2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKeyVZZQSNDAKQECMB-UHFFFAOYSA-N
XLogP3.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 53.29
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

1-[(4-bromophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784286
1-[(3,5-difluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 105411276
1-[(5-chloro-2-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 103051638
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 79224940
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 79785518
1-[(3-bromo-4-methoxyphenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784664
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63275185
N-ethyl-1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62732271
5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
CID 63787754
5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666024
1-[(4-fluorophenyl)methyl]-3-iodo-4-methylpyrazole
CID 79787093

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole (CID 79784476) is 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole is Cc1nn(Cc2ccc(F)cc2)c(C)c1I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
The InChIKey is VZZQSNDAKQECMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIN2/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole?
1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole has a molecular weight of 330.14 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole is sourced from PubChem (CID 79784476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).