5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride

C18H27Cl2N5O — CID 120640532

IUPAC5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride
SMILESCCN1CCC(n2nccc2NC(=O)c2cc(N)ccc2C)CC1.Cl.Cl
InChIInChI=1S/C18H25N5O.2ClH/c1-3-22-10-7-15(8-11-22)23-17(6-9-20-23)21-18(24)16-12-14(19)5-4-13(16)2;;/h4-6,9,12,15H,3,7-8,10-11,19H2,1-2H3,(H,21,24);2*1H
InChIKeyFAAIASPNZOCWPC-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.53
Rot. Bonds4

About 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride

5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride (PubChem CID 120640532) has the molecular formula C18H27Cl2N5O and a molecular weight of 400.35 g/mol. Its IUPAC name is 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride.

Molecular Properties

Compound Name5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride
PubChem CID120640532
Molecular FormulaC18H27Cl2N5O
Molecular Weight400.35 g/mol
Exact Mass399.16
IUPAC Name5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride
SMILESCCN1CCC(n2nccc2NC(=O)c2cc(N)ccc2C)CC1.Cl.Cl
InChIInChI=1S/C18H25N5O.2ClH/c1-3-22-10-7-15(8-11-22)23-17(6-9-20-23)21-18(24)16-12-14(19)5-4-13(16)2;;/h4-6,9,12,15H,3,7-8,10-11,19H2,1-2H3,(H,21,24);2*1H
InChIKeyFAAIASPNZOCWPC-UHFFFAOYSA-N
XLogP3.53
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride?
The IUPAC name of 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride (CID 120640532) is 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride.
What is the SMILES notation for 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride?
The canonical SMILES for 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride is CCN1CCC(n2nccc2NC(=O)c2cc(N)ccc2C)CC1.Cl.Cl.
What is the InChIKey of 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride?
The InChIKey is FAAIASPNZOCWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.2ClH/c1-3-22-10-7-15(8-11-22)23-17(6-9-20-23)21-18(24)16-12-14(19)5-4-13(16)2;;/h4-6,9,12,15H,3,7-8,10-11,19H2,1-2H3,(H,21,24);2*1H.
What are the key properties of 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride?
5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride has a molecular weight of 400.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide;dihydrochloride is sourced from PubChem (CID 120640532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).