4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile

C20H17N3O — CID 167185516

IUPAC4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C=O)cc2C2=CC=C(C3CC3)CC2)cc1
InChIInChI=1S/C20H17N3O/c21-12-14-1-9-19(10-2-14)23-20(11-18(13-24)22-23)17-7-5-16(6-8-17)15-3-4-15/h1-2,5,7,9-11,13,15H,3-4,6,8H2
InChIKeyOXUYMXKKGRKRCO-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.07
Rot. Bonds4

About 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile

4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile (PubChem CID 167185516) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile
PubChem CID167185516
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C=O)cc2C2=CC=C(C3CC3)CC2)cc1
InChIInChI=1S/C20H17N3O/c21-12-14-1-9-19(10-2-14)23-20(11-18(13-24)22-23)17-7-5-16(6-8-17)15-3-4-15/h1-2,5,7,9-11,13,15H,3-4,6,8H2
InChIKeyOXUYMXKKGRKRCO-UHFFFAOYSA-N
XLogP4.07
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile (CID 167185516) is 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(C=O)cc2C2=CC=C(C3CC3)CC2)cc1.
What is the InChIKey of 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile?
The InChIKey is OXUYMXKKGRKRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c21-12-14-1-9-19(10-2-14)23-20(11-18(13-24)22-23)17-7-5-16(6-8-17)15-3-4-15/h1-2,5,7,9-11,13,15H,3-4,6,8H2.
What are the key properties of 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile?
4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 167185516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).