1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole

C17H13BrFIN2 — CID 146167605

IUPAC1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc(Br)c(I)c1F
InChIInChI=1S/C17H13BrFIN2/c1-11-13(10-15(18)17(20)16(11)19)9-12-3-5-14(6-4-12)22-8-2-7-21-22/h2-8,10H,9H2,1H3
InChIKeySDFCCIYSESQFGM-UHFFFAOYSA-N
MW471.11 g/mol
LogP5.28
Rot. Bonds3

About 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole

1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole (PubChem CID 146167605) has the molecular formula C17H13BrFIN2 and a molecular weight of 471.11 g/mol. Its IUPAC name is 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole
PubChem CID146167605
Molecular FormulaC17H13BrFIN2
Molecular Weight471.11 g/mol
Exact Mass469.93
IUPAC Name1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc(Br)c(I)c1F
InChIInChI=1S/C17H13BrFIN2/c1-11-13(10-15(18)17(20)16(11)19)9-12-3-5-14(6-4-12)22-8-2-7-21-22/h2-8,10H,9H2,1H3
InChIKeySDFCCIYSESQFGM-UHFFFAOYSA-N
XLogP5.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.11
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
CID 66560343
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70692668
4-[(3R)-5-(4-bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenylpyrazole
CID 57401181
8-bromo-1-(4-fluorophenyl)-5,5-dimethyl-4H-benzo[g]indazole
CID 60150559
8-bromo-5,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-4H-benzo[g]indazole
CID 70687530
4-[5-(4-Bromophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-3-(4-fluorophenyl)-1-phenyl-pyrazole
CID 71594538
3-(4-Bromophenyl)-4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 71600592
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-(trifluoromethyl)aniline
CID 118736314
2-[(E)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]guanidine
CID 122194152
5-(2-Bromophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 44632703
5-(2-Bromo-4-fluorophenyl)-1-phenylpyrazole
CID 44632704
5-(2-Bromo-4-fluorophenyl)-1-(4-tert-butylphenyl)pyrazole
CID 44632831

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole?
The IUPAC name of 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole (CID 146167605) is 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole.
What is the SMILES notation for 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole?
The canonical SMILES for 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole is Cc1c(Cc2ccc(-n3cccn3)cc2)cc(Br)c(I)c1F.
What is the InChIKey of 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole?
The InChIKey is SDFCCIYSESQFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFIN2/c1-11-13(10-15(18)17(20)16(11)19)9-12-3-5-14(6-4-12)22-8-2-7-21-22/h2-8,10H,9H2,1H3.
What are the key properties of 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole?
1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole has a molecular weight of 471.11 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-3-fluoro-4-iodo-2-methylphenyl)methyl]phenyl]pyrazole is sourced from PubChem (CID 146167605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).