(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

C13H23ClN4O — CID 119473002

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1cc(C(C)(C)C)[nH]n1.Cl
InChIInChI=1S/C13H22N4O.ClH/c1-9-8-14-5-6-17(9)12(18)10-7-11(16-15-10)13(2,3)4;/h7,9,14H,5-6,8H2,1-4H3,(H,15,16);1H
InChIKeyJKBGJZKXZSYRFQ-UHFFFAOYSA-N
MW286.81 g/mol
LogP1.56
Rot. Bonds1

About (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride

(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119473002) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119473002
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CNCCN1C(=O)c1cc(C(C)(C)C)[nH]n1.Cl
InChIInChI=1S/C13H22N4O.ClH/c1-9-8-14-5-6-17(9)12(18)10-7-11(16-15-10)13(2,3)4;/h7,9,14H,5-6,8H2,1-4H3,(H,15,16);1H
InChIKeyJKBGJZKXZSYRFQ-UHFFFAOYSA-N
XLogP1.56
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-tert-butyl-1H-pyrazol-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735632
(5-tert-butyl-1H-pyrazol-3-yl)-[2-(2-chlorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120738206
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580078
(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 166216883
(2-methylpiperazin-1-yl)-pyrazin-2-ylmethanone;hydrochloride
CID 71639489
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639
(4-tert-butylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705106
(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99609321
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
(2-methylpiperazin-1-yl)-(1,2-oxazol-3-yl)methanone
CID 62671508
6-(2-methylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 55104387
(4-tert-butylthiadiazol-5-yl)-(2-methylpiperazin-1-yl)methanone
CID 65210533

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride (CID 119473002) is (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is CC1CNCCN1C(=O)c1cc(C(C)(C)C)[nH]n1.Cl.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is JKBGJZKXZSYRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O.ClH/c1-9-8-14-5-6-17(9)12(18)10-7-11(16-15-10)13(2,3)4;/h7,9,14H,5-6,8H2,1-4H3,(H,15,16);1H.
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride?
(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 286.81 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119473002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).