3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole

C22H13Br2Cl2FN2 — CID 19586537

IUPAC3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole
SMILESFc1cccc(Cl)c1Cn1nc(-c2cccc(Br)c2)c(Cl)c1-c1cccc(Br)c1
InChIInChI=1S/C22H13Br2Cl2FN2/c23-15-6-1-4-13(10-15)21-20(26)22(14-5-2-7-16(24)11-14)29(28-21)12-17-18(25)8-3-9-19(17)27/h1-11H,12H2
InChIKeyJATPRSCQKONVQU-UHFFFAOYSA-N
MW555.07 g/mol
LogP8.24
Rot. Bonds4

About 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole

3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole (PubChem CID 19586537) has the molecular formula C22H13Br2Cl2FN2 and a molecular weight of 555.07 g/mol. Its IUPAC name is 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole
PubChem CID19586537
Molecular FormulaC22H13Br2Cl2FN2
Molecular Weight555.07 g/mol
Exact Mass551.88
IUPAC Name3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole
SMILESFc1cccc(Cl)c1Cn1nc(-c2cccc(Br)c2)c(Cl)c1-c1cccc(Br)c1
InChIInChI=1S/C22H13Br2Cl2FN2/c23-15-6-1-4-13(10-15)21-20(26)22(14-5-2-7-16(24)11-14)29(28-21)12-17-18(25)8-3-9-19(17)27/h1-11H,12H2
InChIKeyJATPRSCQKONVQU-UHFFFAOYSA-N
XLogP8.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.07
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 17025026
3-(3-bromophenyl)-4-[(2-chloro-6-fluorophenyl)methyl]-5-phenyl-1,2,4-triazole
CID 19615601
3,5-bis(3-bromophenyl)-4-chloro-1-[(3-methoxyphenyl)methyl]pyrazole
CID 17025240
6-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-amine
CID 142703146
2-[(3-bromophenyl)methyl]-1-[(2-chloro-6-fluorophenyl)methyl]imidazole
CID 82561893
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131
[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanamine
CID 82697868
3-bromo-N-[[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17008077
5-bromo-3-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-one
CID 66308093
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-diethyl-4-iodopyrazole
CID 82702486
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-fluorophenyl)pyridazin-3-one
CID 51044457
2-[(2-chloro-6-fluorophenyl)methyl]-7-fluoro-3-(4-methoxy-2-methylphenyl)indazole
CID 67021489

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole?
The IUPAC name of 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole (CID 19586537) is 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole is Fc1cccc(Cl)c1Cn1nc(-c2cccc(Br)c2)c(Cl)c1-c1cccc(Br)c1.
What is the InChIKey of 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole?
The InChIKey is JATPRSCQKONVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br2Cl2FN2/c23-15-6-1-4-13(10-15)21-20(26)22(14-5-2-7-16(24)11-14)29(28-21)12-17-18(25)8-3-9-19(17)27/h1-11H,12H2.
What are the key properties of 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole?
3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole has a molecular weight of 555.07 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-bromophenyl)-4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazole is sourced from PubChem (CID 19586537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).