4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile

C14H13N3 — CID 131982530

IUPAC4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1cnn2c1CCC2
InChIInChI=1S/C14H13N3/c1-10-7-11(8-15)4-5-12(10)13-9-16-17-6-2-3-14(13)17/h4-5,7,9H,2-3,6H2,1H3
InChIKeyOGDGVHQEADTPKS-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.68
Rot. Bonds1

About 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile

4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile (PubChem CID 131982530) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile
PubChem CID131982530
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC Name4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1cnn2c1CCC2
InChIInChI=1S/C14H13N3/c1-10-7-11(8-15)4-5-12(10)13-9-16-17-6-2-3-14(13)17/h4-5,7,9H,2-3,6H2,1H3
InChIKeyOGDGVHQEADTPKS-UHFFFAOYSA-N
XLogP2.68
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile?
The IUPAC name of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile (CID 131982530) is 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile?
The canonical SMILES for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1cnn2c1CCC2.
What is the InChIKey of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile?
The InChIKey is OGDGVHQEADTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-10-7-11(8-15)4-5-12(10)13-9-16-17-6-2-3-14(13)17/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile?
4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile has a molecular weight of 223.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-methylbenzonitrile is sourced from PubChem (CID 131982530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).