(3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

C20H29ClN4O — CID 119494042

IUPAC(3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)C1.Cl
InChIInChI=1S/C20H28N4O.ClH/c1-20(2,3)18-17(14-24(22-18)16-10-6-5-7-11-16)19(25)23-12-8-9-15(13-23)21-4;/h5-7,10-11,14-15,21H,8-9,12-13H2,1-4H3;1H
InChIKeyHAYNZBSNWHTIQT-UHFFFAOYSA-N
MW376.93 g/mol
LogP3.42
Rot. Bonds3

About (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride

(3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119494042) has the molecular formula C20H29ClN4O and a molecular weight of 376.93 g/mol. Its IUPAC name is (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
PubChem CID119494042
Molecular FormulaC20H29ClN4O
Molecular Weight376.93 g/mol
Exact Mass376.20
IUPAC Name(3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)C1.Cl
InChIInChI=1S/C20H28N4O.ClH/c1-20(2,3)18-17(14-24(22-18)16-10-6-5-7-11-16)19(25)23-12-8-9-15(13-23)21-4;/h5-7,10-11,14-15,21H,8-9,12-13H2,1-4H3;1H
InChIKeyHAYNZBSNWHTIQT-UHFFFAOYSA-N
XLogP3.42
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylamino)piperidin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 119491605
[3-(methylamino)piperidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 119493699
[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119490627
1-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
CID 120913079
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone
CID 120749954
[3-(methylamino)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119492158
(2-anilinophenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488243
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119491725
[3-(methylamino)piperidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone
CID 119490331
[3-(methylamino)piperidin-1-yl]-(2-methylquinolin-3-yl)methanone;dihydrochloride
CID 126772613
[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646880
(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112589

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride (CID 119494042) is (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is CNC1CCCN(C(=O)c2cn(-c3ccccc3)nc2C(C)(C)C)C1.Cl.
What is the InChIKey of (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is HAYNZBSNWHTIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.ClH/c1-20(2,3)18-17(14-24(22-18)16-10-6-5-7-11-16)19(25)23-12-8-9-15(13-23)21-4;/h5-7,10-11,14-15,21H,8-9,12-13H2,1-4H3;1H.
What are the key properties of (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride?
(3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 376.93 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119494042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).