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

C16H14ClN3O — CID 4533196

IUPAC1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(-n2nc(-c3ccco3)c3c2NCC3)cc1Cl
InChIInChI=1S/C16H14ClN3O/c1-10-4-5-11(9-13(10)17)20-16-12(6-7-18-16)15(19-20)14-3-2-8-21-14/h2-5,8-9,18H,6-7H2,1H3
InChIKeyBNRROYJJAFPURE-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.06
Rot. Bonds2

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

1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4533196) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4533196
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(-n2nc(-c3ccco3)c3c2NCC3)cc1Cl
InChIInChI=1S/C16H14ClN3O/c1-10-4-5-11(9-13(10)17)20-16-12(6-7-18-16)15(19-20)14-3-2-8-21-14/h2-5,8-9,18H,6-7H2,1H3
InChIKeyBNRROYJJAFPURE-UHFFFAOYSA-N
XLogP4.06
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3457758
1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5008999
3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3683965
1-(3,4-dichlorophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3663958
1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3887023
1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5104722
1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4575507
3-(3-chloro-4-methylphenyl)-5-(furan-2-yl)triazol-4-amine
CID 82370656
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3596369
3-(furan-2-yl)-1-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4280231
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3907025
4-[1-(3,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 4264880

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4533196) is 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1ccc(-n2nc(-c3ccco3)c3c2NCC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is BNRROYJJAFPURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10-4-5-11(9-13(10)17)20-16-12(6-7-18-16)15(19-20)14-3-2-8-21-14/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 299.76 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4533196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).