[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C23H35ClN4O — CID 119646880

IUPAC[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cn(-c3ccc(C)cc3)nc2C(C)(C)C)CC1.Cl
InChIInChI=1S/C23H34N4O.ClH/c1-6-24-15-18-11-13-26(14-12-18)22(28)20-16-27(25-21(20)23(3,4)5)19-9-7-17(2)8-10-19;/h7-10,16,18,24H,6,11-15H2,1-5H3;1H
InChIKeyIKXGHXSJQGWGQB-UHFFFAOYSA-N
MW419.01 g/mol
LogP4.36
Rot. Bonds5

About [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119646880) has the molecular formula C23H35ClN4O and a molecular weight of 419.01 g/mol. Its IUPAC name is [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119646880
Molecular FormulaC23H35ClN4O
Molecular Weight419.01 g/mol
Exact Mass418.25
IUPAC Name[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2cn(-c3ccc(C)cc3)nc2C(C)(C)C)CC1.Cl
InChIInChI=1S/C23H34N4O.ClH/c1-6-24-15-18-11-13-26(14-12-18)22(28)20-16-27(25-21(20)23(3,4)5)19-9-7-17(2)8-10-19;/h7-10,16,18,24H,6,11-15H2,1-5H3;1H
InChIKeyIKXGHXSJQGWGQB-UHFFFAOYSA-N
XLogP4.36
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112589
N-[[1-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperidin-4-yl]methyl]acetamide
CID 55781057
(2-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647973
[4-(ethylaminomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81477977
[4-(ethylaminomethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119644806
(4,5-dimethoxy-2-methylphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647359
[4-(ethylaminomethyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 80550728
(1-tert-butyl-5-ethylpyrazol-4-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646155
3-tert-butyl-1-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119557851
[4-(ethylaminomethyl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 119645989
[4-(ethylaminomethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80551479
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 119623914

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119646880) is [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCNCC1CCN(C(=O)c2cn(-c3ccc(C)cc3)nc2C(C)(C)C)CC1.Cl.
What is the InChIKey of [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is IKXGHXSJQGWGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.ClH/c1-6-24-15-18-11-13-26(14-12-18)22(28)20-16-27(25-21(20)23(3,4)5)19-9-7-17(2)8-10-19;/h7-10,16,18,24H,6,11-15H2,1-5H3;1H.
What are the key properties of [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 419.01 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119646880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).