3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

C18H18N6 — CID 130454375

IUPAC3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCn1cc(-c2cccc(-c3cc(C4CCN(C#N)C4)[nH]n3)c2)cn1
InChIInChI=1S/C18H18N6/c1-23-10-16(9-20-23)13-3-2-4-14(7-13)17-8-18(22-21-17)15-5-6-24(11-15)12-19/h2-4,7-10,15H,5-6,11H2,1H3,(H,21,22)
InChIKeyVPDMTPYIHUXNOM-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.75
Rot. Bonds3

About 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454375) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID130454375
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCn1cc(-c2cccc(-c3cc(C4CCN(C#N)C4)[nH]n3)c2)cn1
InChIInChI=1S/C18H18N6/c1-23-10-16(9-20-23)13-3-2-4-14(7-13)17-8-18(22-21-17)15-5-6-24(11-15)12-19/h2-4,7-10,15H,5-6,11H2,1H3,(H,21,22)
InChIKeyVPDMTPYIHUXNOM-UHFFFAOYSA-N
XLogP2.75
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (CID 130454375) is 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is Cn1cc(-c2cccc(-c3cc(C4CCN(C#N)C4)[nH]n3)c2)cn1.
What is the InChIKey of 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is VPDMTPYIHUXNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-23-10-16(9-20-23)13-3-2-4-14(7-13)17-8-18(22-21-17)15-5-6-24(11-15)12-19/h2-4,7-10,15H,5-6,11H2,1H3,(H,21,22).
What are the key properties of 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).