4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide

C21H19Cl2N5O2 — CID 86969138

IUPAC4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)c3ccn(-c4ccc(Cl)c(Cl)c4)n3)CC2)cc1
InChIInChI=1S/C21H19Cl2N5O2/c22-17-6-5-16(13-18(17)23)28-8-7-19(25-28)21(30)27-11-9-26(10-12-27)15-3-1-14(2-4-15)20(24)29/h1-8,13H,9-12H2,(H2,24,29)
InChIKeyAVADFWWBOJVQCN-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.24
Rot. Bonds4

About 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide

4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide (PubChem CID 86969138) has the molecular formula C21H19Cl2N5O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide
PubChem CID86969138
Molecular FormulaC21H19Cl2N5O2
Molecular Weight444.32 g/mol
Exact Mass443.09
IUPAC Name4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)c3ccn(-c4ccc(Cl)c(Cl)c4)n3)CC2)cc1
InChIInChI=1S/C21H19Cl2N5O2/c22-17-6-5-16(13-18(17)23)28-8-7-19(25-28)21(30)27-11-9-26(10-12-27)15-3-1-14(2-4-15)20(24)29/h1-8,13H,9-12H2,(H2,24,29)
InChIKeyAVADFWWBOJVQCN-UHFFFAOYSA-N
XLogP3.24
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178472
[1-(3,4-dichlorophenyl)pyrazol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645690
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
[1-(3-chlorophenyl)pyrazol-3-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 55930139
2-[(2S)-4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]morpholin-2-yl]acetic acid
CID 124702711
4-[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]benzamide
CID 86969186
(2R,3R)-1-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115846
[1-(4-aminophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 43475319
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
[1-(3-aminophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 43475408
4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide
CID 86969133
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119518136

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide (CID 86969138) is 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(C(=O)c3ccn(-c4ccc(Cl)c(Cl)c4)n3)CC2)cc1.
What is the InChIKey of 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide?
The InChIKey is AVADFWWBOJVQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2/c22-17-6-5-16(13-18(17)23)28-8-7-19(25-28)21(30)27-11-9-26(10-12-27)15-3-1-14(2-4-15)20(24)29/h1-8,13H,9-12H2,(H2,24,29).
What are the key properties of 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide?
4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide has a molecular weight of 444.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 86969138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).