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

C18H16ClN3 — CID 5193247

IUPAC1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cc(Cl)ccc1-n1nc(-c2ccccc2)c2c1NCC2
InChIInChI=1S/C18H16ClN3/c1-12-11-14(19)7-8-16(12)22-18-15(9-10-20-18)17(21-22)13-5-3-2-4-6-13/h2-8,11,20H,9-10H2,1H3
InChIKeyZDRSCWJIWXQXSQ-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.47
Rot. Bonds2

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

1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 5193247) has the molecular formula C18H16ClN3 and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID5193247
Molecular FormulaC18H16ClN3
Molecular Weight309.80 g/mol
Exact Mass309.10
IUPAC Name1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cc(Cl)ccc1-n1nc(-c2ccccc2)c2c1NCC2
InChIInChI=1S/C18H16ClN3/c1-12-11-14(19)7-8-16(12)22-18-15(9-10-20-18)17(21-22)13-5-3-2-4-6-13/h2-8,11,20H,9-10H2,1H3
InChIKeyZDRSCWJIWXQXSQ-UHFFFAOYSA-N
XLogP4.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3500540
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3283344
1-(4-chloro-2-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4556209
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753
1-(2,5-dimethylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3903411
3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3949469
1-(2,3-dimethylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5244134
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3888845
1-(4-chloro-2-methylphenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3912862
1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3939751
1-(4-chloro-2-methylphenyl)-3-(2,3-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3424329
1-(4-chlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3887534

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 5193247) is 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1cc(Cl)ccc1-n1nc(-c2ccccc2)c2c1NCC2.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is ZDRSCWJIWXQXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3/c1-12-11-14(19)7-8-16(12)22-18-15(9-10-20-18)17(21-22)13-5-3-2-4-6-13/h2-8,11,20H,9-10H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 309.80 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 5193247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).