4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile

C21H20N6O — CID 3407693

IUPAC4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCN1CCN(C(=O)c2ccc(-c3cnn(-c4ccc(C#N)cc4)c3)nc2)CC1
InChIInChI=1S/C21H20N6O/c1-25-8-10-26(11-9-25)21(28)17-4-7-20(23-13-17)18-14-24-27(15-18)19-5-2-16(12-22)3-6-19/h2-7,13-15H,8-11H2,1H3
InChIKeyNNVWNRYNKONKRO-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.19
Rot. Bonds3

About 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile

4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 3407693) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID3407693
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCN1CCN(C(=O)c2ccc(-c3cnn(-c4ccc(C#N)cc4)c3)nc2)CC1
InChIInChI=1S/C21H20N6O/c1-25-8-10-26(11-9-25)21(28)17-4-7-20(23-13-17)18-14-24-27(15-18)19-5-2-16(12-22)3-6-19/h2-7,13-15H,8-11H2,1H3
InChIKeyNNVWNRYNKONKRO-UHFFFAOYSA-N
XLogP2.19
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile (CID 3407693) is 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile is CN1CCN(C(=O)c2ccc(-c3cnn(-c4ccc(C#N)cc4)c3)nc2)CC1.
What is the InChIKey of 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is NNVWNRYNKONKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-25-8-10-26(11-9-25)21(28)17-4-7-20(23-13-17)18-14-24-27(15-18)19-5-2-16(12-22)3-6-19/h2-7,13-15H,8-11H2,1H3.
What are the key properties of 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile?
4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 3407693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).