3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C25H21Cl2N3O — CID 4566440

IUPAC3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESClc1ccc(Cc2nn(-c3ccc(OCc4ccccc4)cc3)c3c2CCN3)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O/c26-19-7-6-18(23(27)15-19)14-24-22-12-13-28-25(22)30(29-24)20-8-10-21(11-9-20)31-16-17-4-2-1-3-5-17/h1-11,15,28H,12-14,16H2
InChIKeyHURLVFCACYTBKO-UHFFFAOYSA-N
MW450.37 g/mol
LogP6.32
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 4566440) has the molecular formula C25H21Cl2N3O and a molecular weight of 450.37 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID4566440
Molecular FormulaC25H21Cl2N3O
Molecular Weight450.37 g/mol
Exact Mass449.11
IUPAC Name3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESClc1ccc(Cc2nn(-c3ccc(OCc4ccccc4)cc3)c3c2CCN3)c(Cl)c1
InChIInChI=1S/C25H21Cl2N3O/c26-19-7-6-18(23(27)15-19)14-24-22-12-13-28-25(22)30(29-24)20-8-10-21(11-9-20)31-16-17-4-2-1-3-5-17/h1-11,15,28H,12-14,16H2
InChIKeyHURLVFCACYTBKO-UHFFFAOYSA-N
XLogP6.32
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3489963
3-(2,4-difluorophenyl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3327882
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3636470
3-(3-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3574526
3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3284362
3-(1-ethylpiperidin-4-yl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4268813
3-benzyl-1-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3539356
1-(5-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4289754
1-(4-chlorophenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3930780
1-(4-chlorophenyl)-3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3998060
3-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5126981
1-(4-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3258063

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 4566440) is 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Clc1ccc(Cc2nn(-c3ccc(OCc4ccccc4)cc3)c3c2CCN3)c(Cl)c1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is HURLVFCACYTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O/c26-19-7-6-18(23(27)15-19)14-24-22-12-13-28-25(22)30(29-24)20-8-10-21(11-9-20)31-16-17-4-2-1-3-5-17/h1-11,15,28H,12-14,16H2.
What are the key properties of 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 450.37 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 4566440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).