ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one

C16H25N5O2 — CID 162381328

IUPACethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCCC1.CC
InChIInChI=1S/C7H8N4O.C7H11NO.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-2-7(9)8-5-3-4-6-8;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);2H,1,3-6H2;1-2H3
InChIKeyYFYDYEHJAZTHEZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.35
Rot. Bonds3

About ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one

ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 162381328) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Nameethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID162381328
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nameethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCCC1.CC
InChIInChI=1S/C7H8N4O.C7H11NO.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-2-7(9)8-5-3-4-6-8;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);2H,1,3-6H2;1-2H3
InChIKeyYFYDYEHJAZTHEZ-UHFFFAOYSA-N
XLogP1.35
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-1-[(3S,5R)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381411
3-ethynyl-1-[(3S,5S)-5-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381629
CID 162381863
CID 162381863
ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
CID 162380687
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide
CID 162380688
3-ethynyl-5-(methylamino)-1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380690
3-ethynyl-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380876
carbanide;einsteinium;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380954
ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381033
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;pyrrolidine
CID 162381055
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381060
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal
CID 162381169

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one (CID 162381328) is ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one is C#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCCC1.CC.
What is the InChIKey of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is YFYDYEHJAZTHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O.C7H11NO.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-2-7(9)8-5-3-4-6-8;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);2H,1,3-6H2;1-2H3.
What are the key properties of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one?
ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 319.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 162381328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).