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

C13H22N4O — CID 119580078

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(C(C)(C)C)[nH]n2)CCN1
InChIInChI=1S/C13H22N4O/c1-9-8-17(6-5-14-9)12(18)10-7-11(16-15-10)13(2,3)4/h7,9,14H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyLSZMXZLWKLXFOW-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.14
Rot. Bonds1

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

(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 119580078) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
PubChem CID119580078
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(C(C)(C)C)[nH]n2)CCN1
InChIInChI=1S/C13H22N4O/c1-9-8-17(6-5-14-9)12(18)10-7-11(16-15-10)13(2,3)4/h7,9,14H,5-6,8H2,1-4H3,(H,15,16)
InChIKeyLSZMXZLWKLXFOW-UHFFFAOYSA-N
XLogP1.14
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 166216883
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 119486615
4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86994233
(1-tert-butyl-5-methylpyrazol-3-yl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124694981
(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119473002
[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 110126452
(5-methyl-1,2-oxazol-3-yl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428158
1-(5-tert-butyl-1H-pyrazole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251846
(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124939617
(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 124969938

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone (CID 119580078) is (5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc(C(C)(C)C)[nH]n2)CCN1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is LSZMXZLWKLXFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9-8-17(6-5-14-9)12(18)10-7-11(16-15-10)13(2,3)4/h7,9,14H,5-6,8H2,1-4H3,(H,15,16).
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 250.35 g/mol, XLogP of 1.14, 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)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119580078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).