3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride

C22H33ClN4O — CID 119557851

IUPAC3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCc1ccc(-n2cc(C(=O)NCCC3CCCNC3)c(C(C)(C)C)n2)cc1.Cl
InChIInChI=1S/C22H32N4O.ClH/c1-16-7-9-18(10-8-16)26-15-19(20(25-26)22(2,3)4)21(27)24-13-11-17-6-5-12-23-14-17;/h7-10,15,17,23H,5-6,11-14H2,1-4H3,(H,24,27);1H
InChIKeyJUABFEFHLLVOBB-UHFFFAOYSA-N
MW404.99 g/mol
LogP4.02
Rot. Bonds5

About 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride

3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 119557851) has the molecular formula C22H33ClN4O and a molecular weight of 404.99 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID119557851
Molecular FormulaC22H33ClN4O
Molecular Weight404.99 g/mol
Exact Mass404.23
IUPAC Name3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCc1ccc(-n2cc(C(=O)NCCC3CCCNC3)c(C(C)(C)C)n2)cc1.Cl
InChIInChI=1S/C22H32N4O.ClH/c1-16-7-9-18(10-8-16)26-15-19(20(25-26)22(2,3)4)21(27)24-13-11-17-6-5-12-23-14-17;/h7-10,15,17,23H,5-6,11-14H2,1-4H3,(H,24,27);1H
InChIKeyJUABFEFHLLVOBB-UHFFFAOYSA-N
XLogP4.02
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-phenyl-N-(2-pyrrolidin-3-ylethyl)pyrazole-4-carboxamide
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2-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
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3-methyl-1-phenyl-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide;hydrochloride
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4-tert-butyl-N-(2-piperidin-3-ylethyl)thiadiazole-5-carboxamide
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5-fluoro-2-methyl-N-(2-piperidin-3-ylethyl)benzamide
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5-methyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
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2,5-dimethyl-1-phenyl-N-(2-piperidin-3-ylethyl)pyrrole-3-carboxamide;hydrochloride
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1-tert-butyl-5-ethyl-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide
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3-methyl-6-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119555650

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride (CID 119557851) is 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride is Cc1ccc(-n2cc(C(=O)NCCC3CCCNC3)c(C(C)(C)C)n2)cc1.Cl.
What is the InChIKey of 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is JUABFEFHLLVOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.ClH/c1-16-7-9-18(10-8-16)26-15-19(20(25-26)22(2,3)4)21(27)24-13-11-17-6-5-12-23-14-17;/h7-10,15,17,23H,5-6,11-14H2,1-4H3,(H,24,27);1H.
What are the key properties of 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride?
3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 404.99 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119557851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).