2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide

C20H25ClN4O — CID 24818996

IUPAC2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide
SMILESCC(C)=CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN4O/c1-15(2)8-12-24-13-9-16(10-14-24)25-19(7-11-22-25)23-20(26)17-5-3-4-6-18(17)21/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,23,26)
InChIKeyMCGRZBWZIXYRDG-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.39
Rot. Bonds5

About 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide

2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide (PubChem CID 24818996) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide
PubChem CID24818996
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide
SMILESCC(C)=CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN4O/c1-15(2)8-12-24-13-9-16(10-14-24)25-19(7-11-22-25)23-20(26)17-5-3-4-6-18(17)21/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,23,26)
InChIKeyMCGRZBWZIXYRDG-UHFFFAOYSA-N
XLogP4.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide (CID 24818996) is 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide is CC(C)=CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide?
The InChIKey is MCGRZBWZIXYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-15(2)8-12-24-13-9-16(10-14-24)25-19(7-11-22-25)23-20(26)17-5-3-4-6-18(17)21/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,23,26).
What are the key properties of 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide?
2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide has a molecular weight of 372.90 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 24818996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).