3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C18H14Cl2FN3 — CID 3949469

IUPAC3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cc(Cl)ccc1-n1nc(-c2ccc(F)cc2Cl)c2c1NCC2
InChIInChI=1S/C18H14Cl2FN3/c1-10-8-11(19)2-5-16(10)24-18-14(6-7-22-18)17(23-24)13-4-3-12(21)9-15(13)20/h2-5,8-9,22H,6-7H2,1H3
InChIKeyXESXJLSWCJVJFM-UHFFFAOYSA-N
MW362.24 g/mol
LogP5.26
Rot. Bonds2

About 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3949469) has the molecular formula C18H14Cl2FN3 and a molecular weight of 362.24 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3949469
Molecular FormulaC18H14Cl2FN3
Molecular Weight362.24 g/mol
Exact Mass361.05
IUPAC Name3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cc(Cl)ccc1-n1nc(-c2ccc(F)cc2Cl)c2c1NCC2
InChIInChI=1S/C18H14Cl2FN3/c1-10-8-11(19)2-5-16(10)24-18-14(6-7-22-18)17(23-24)13-4-3-12(21)9-15(13)20/h2-5,8-9,22H,6-7H2,1H3
InChIKeyXESXJLSWCJVJFM-UHFFFAOYSA-N
XLogP5.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4315412
1-(4-chloro-2-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4556209
3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4268497
1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5193247
1-(4-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3922797
1-(4-chloro-2-methylphenyl)-3-(2,3-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3424329
1-(4-chloro-2-methylphenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3912862
3-(2-chloro-4-fluorophenyl)-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3895581
1-(3-bromophenyl)-3-(2-chloro-4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5027276
1-(2,4-dichlorophenyl)-3-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3979622
3-(2-chloro-4-fluorophenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4573265
3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3933270

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3949469) is 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1cc(Cl)ccc1-n1nc(-c2ccc(F)cc2Cl)c2c1NCC2.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is XESXJLSWCJVJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3/c1-10-8-11(19)2-5-16(10)24-18-14(6-7-22-18)17(23-24)13-4-3-12(21)9-15(13)20/h2-5,8-9,22H,6-7H2,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 362.24 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3949469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).