3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile

C15H14ClN5O — CID 122150780

IUPAC3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cn[nH]c3)CC2)c(Cl)c1
InChIInChI=1S/C15H14ClN5O/c16-13-7-11(8-17)1-2-14(13)20-3-5-21(6-4-20)15(22)12-9-18-19-10-12/h1-2,7,9-10H,3-6H2,(H,18,19)
InChIKeyVVNCONKYOZBNKQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.90
Rot. Bonds2

About 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile

3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 122150780) has the molecular formula C15H14ClN5O and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID122150780
Molecular FormulaC15H14ClN5O
Molecular Weight315.76 g/mol
Exact Mass315.09
IUPAC Name3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cn[nH]c3)CC2)c(Cl)c1
InChIInChI=1S/C15H14ClN5O/c16-13-7-11(8-17)1-2-14(13)20-3-5-21(6-4-20)15(22)12-9-18-19-10-12/h1-2,7,9-10H,3-6H2,(H,18,19)
InChIKeyVVNCONKYOZBNKQ-UHFFFAOYSA-N
XLogP1.90
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 167778065
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
[4-(4-hydroxyphenyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 60787653
1H-pyrazol-4-yl-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 77082727
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
3-methoxy-4-[[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methoxy]benzonitrile
CID 155918127
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350
(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
N-(2-bromo-4-cyanophenyl)-1H-pyrazole-4-carboxamide
CID 61259361
3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 166180736
3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 63087366
4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 23768522

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile (CID 122150780) is 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cn[nH]c3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is VVNCONKYOZBNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O/c16-13-7-11(8-17)1-2-14(13)20-3-5-21(6-4-20)15(22)12-9-18-19-10-12/h1-2,7,9-10H,3-6H2,(H,18,19).
What are the key properties of 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile?
3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 315.76 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 122150780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).