1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C19H27N5O3 — CID 166412693

IUPAC1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCN(C(=O)c3cnn(C)c3)[C@@H](C)C2)CC1
InChIInChI=1S/C19H27N5O3/c1-4-17(25)22-7-5-15(6-8-22)18(26)23-9-10-24(14(2)12-23)19(27)16-11-20-21(3)13-16/h4,11,13-15H,1,5-10,12H2,2-3H3/t14-/m0/s1
InChIKeyUZCIGPDXLIGXKY-AWEZNQCLSA-N
MW373.46 g/mol
LogP0.52
Rot. Bonds3

About 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166412693) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166412693
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCN(C(=O)c3cnn(C)c3)[C@@H](C)C2)CC1
InChIInChI=1S/C19H27N5O3/c1-4-17(25)22-7-5-15(6-8-22)18(26)23-9-10-24(14(2)12-23)19(27)16-11-20-21(3)13-16/h4,11,13-15H,1,5-10,12H2,2-3H3/t14-/m0/s1
InChIKeyUZCIGPDXLIGXKY-AWEZNQCLSA-N
XLogP0.52
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 71877168
2-chloro-1-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 166419357
(3S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carboxamide
CID 166236076
(3S)-N-methyl-1-(1-methylpyrazole-4-carbonyl)pyrrolidine-3-carboxamide
CID 95839704
[(4aR,7aS)-4-(1-methylpyrazole-4-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-cyclopropylmethanone
CID 70757424
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
(1-methylpyrazol-4-yl)-[(2S)-2-methyl-4-[2-(2H-triazol-4-yl)ethyl]piperazin-1-yl]methanone
CID 154763690
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56866262
[6-bromo-2-[(E)-2-(4-bromophenyl)ethenyl]quinolin-4-yl]-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]methanone
CID 167981719

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166412693) is 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)c3cnn(C)c3)[C@@H](C)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UZCIGPDXLIGXKY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-4-17(25)22-7-5-15(6-8-22)18(26)23-9-10-24(14(2)12-23)19(27)16-11-20-21(3)13-16/h4,11,13-15H,1,5-10,12H2,2-3H3/t14-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 373.46 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166412693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).