(5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

C12H16N4O — CID 63997457

IUPAC(5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cn[nH]c2C)CC1
InChIInChI=1S/C12H16N4O/c1-3-4-15-5-7-16(8-6-15)12(17)11-9-13-14-10(11)2/h1,9H,4-8H2,2H3,(H,13,14)
InChIKeyIOUDLOCHRUOEML-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.11
Rot. Bonds2

About (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone

(5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 63997457) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID63997457
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cn[nH]c2C)CC1
InChIInChI=1S/C12H16N4O/c1-3-4-15-5-7-16(8-6-15)12(17)11-9-13-14-10(11)2/h1,9H,4-8H2,2H3,(H,13,14)
InChIKeyIOUDLOCHRUOEML-UHFFFAOYSA-N
XLogP0.11
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-1,4-diazepan-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
CID 63998879
(5-methyl-1H-pyrazol-4-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 62065172
1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazin-2-one
CID 64694556
N'-hydroxy-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidine-4-carboximidamide
CID 77042423
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(5-methyl-1H-pyrazol-4-yl)methanone
CID 78975186
N-[1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]acetamide
CID 112687931
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174
[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 124606178
N'-hydroxy-2-[4-(5-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]butanimidamide
CID 77042376
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone
CID 126787976
(5-hydroxy-3-pyridinyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 63860956
(6-chloropyrazin-2-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 106551233

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 63997457) is (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2cn[nH]c2C)CC1.
What is the InChIKey of (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is IOUDLOCHRUOEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-3-4-15-5-7-16(8-6-15)12(17)11-9-13-14-10(11)2/h1,9H,4-8H2,2H3,(H,13,14).
What are the key properties of (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
(5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 232.29 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-pyrazol-4-yl)-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 63997457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).