4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile

C21H18N6O2 — CID 53087822

IUPAC4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H18N6O2/c22-13-15-3-5-16(6-4-15)20(28)26-8-10-27(11-9-26)21(29)19-12-18(24-25-19)17-2-1-7-23-14-17/h1-7,12,14H,8-11H2,(H,24,25)
InChIKeyBFIRKHXIMHGFLQ-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.94
Rot. Bonds3

About 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile

4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 53087822) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile
PubChem CID53087822
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H18N6O2/c22-13-15-3-5-16(6-4-15)20(28)26-8-10-27(11-9-26)21(29)19-12-18(24-25-19)17-2-1-7-23-14-17/h1-7,12,14H,8-11H2,(H,24,25)
InChIKeyBFIRKHXIMHGFLQ-UHFFFAOYSA-N
XLogP1.94
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(dimethylamino)phenyl]-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087831
(3,5-dimethoxyphenyl)-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087828
[3-(dimethylamino)phenyl]-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087830
1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 53087851
(3-phenyl-1H-pyrazol-5-yl)-[4-(6-pyridin-3-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058422
4-[4-(1-pyridin-3-ylethyl)piperazine-1-carbonyl]benzonitrile
CID 56790884
(4-tert-butylphenyl)-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087727
2-(4-methoxyphenyl)-1-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
CID 53087835
N-cyclopentyl-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 53087604
[(3R)-4-methyl-3-phenylpiperazin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 125026740
(3-phenyl-1H-pyrazol-5-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024085
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910980

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile (CID 53087822) is 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4cccnc4)n[nH]3)CC2)cc1.
What is the InChIKey of 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is BFIRKHXIMHGFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c22-13-15-3-5-16(6-4-15)20(28)26-8-10-27(11-9-26)21(29)19-12-18(24-25-19)17-2-1-7-23-14-17/h1-7,12,14H,8-11H2,(H,24,25).
What are the key properties of 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile?
4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 386.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 53087822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).