2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile

C20H18N4O — CID 3971025

IUPAC2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
SMILESCOc1ccccc1Cc1nn(-c2ccccc2C#N)c2c1CCN2
InChIInChI=1S/C20H18N4O/c1-25-19-9-5-3-6-14(19)12-17-16-10-11-22-20(16)24(23-17)18-8-4-2-7-15(18)13-21/h2-9,22H,10-12H2,1H3
InChIKeyWWLLXZPOIISRRL-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.31
Rot. Bonds4

About 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile

2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile (PubChem CID 3971025) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
PubChem CID3971025
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
SMILESCOc1ccccc1Cc1nn(-c2ccccc2C#N)c2c1CCN2
InChIInChI=1S/C20H18N4O/c1-25-19-9-5-3-6-14(19)12-17-16-10-11-22-20(16)24(23-17)18-8-4-2-7-15(18)13-21/h2-9,22H,10-12H2,1H3
InChIKeyWWLLXZPOIISRRL-UHFFFAOYSA-N
XLogP3.31
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile (CID 3971025) is 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile is COc1ccccc1Cc1nn(-c2ccccc2C#N)c2c1CCN2.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile?
The InChIKey is WWLLXZPOIISRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-25-19-9-5-3-6-14(19)12-17-16-10-11-22-20(16)24(23-17)18-8-4-2-7-15(18)13-21/h2-9,22H,10-12H2,1H3.
What are the key properties of 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile?
2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 3971025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).