1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

C18H23ClN4 — CID 5104722

IUPAC1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(-n2nc(CN3CCCCC3)c3c2NCC3)cc1Cl
InChIInChI=1S/C18H23ClN4/c1-13-5-6-14(11-16(13)19)23-18-15(7-8-20-18)17(21-23)12-22-9-3-2-4-10-22/h5-6,11,20H,2-4,7-10,12H2,1H3
InChIKeyZETNWVYOHMLJDS-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.79
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole

1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (PubChem CID 5104722) has the molecular formula C18H23ClN4 and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
PubChem CID5104722
Molecular FormulaC18H23ClN4
Molecular Weight330.86 g/mol
Exact Mass330.16
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
SMILESCc1ccc(-n2nc(CN3CCCCC3)c3c2NCC3)cc1Cl
InChIInChI=1S/C18H23ClN4/c1-13-5-6-14(11-16(13)19)23-18-15(7-8-20-18)17(21-23)12-22-9-3-2-4-10-22/h5-6,11,20H,2-4,7-10,12H2,1H3
InChIKeyZETNWVYOHMLJDS-UHFFFAOYSA-N
XLogP3.79
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3887023
1-(4-chlorophenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4618319
1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4042995
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3368273
3-(1-benzylpiperidin-4-yl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3907025
1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3608135
3-(4-bromophenyl)-1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3457758
1-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4280525
1-(3,4-dichlorophenyl)-3-(2-ethoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4262887
1-(3-chloro-4-methylphenyl)-3-(furan-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4533196
1-(4-bromophenyl)-3-(2-piperidin-1-ylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5021459
1-(3-chloro-4-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5008999

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole (CID 5104722) is 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is Cc1ccc(-n2nc(CN3CCCCC3)c3c2NCC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
The InChIKey is ZETNWVYOHMLJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4/c1-13-5-6-14(11-16(13)19)23-18-15(7-8-20-18)17(21-23)12-22-9-3-2-4-10-22/h5-6,11,20H,2-4,7-10,12H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole?
1-(3-chloro-4-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole has a molecular weight of 330.86 g/mol, XLogP of 3.79, 3 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-(piperidin-1-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole is sourced from PubChem (CID 5104722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).