ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one

C17H27N5O2S — CID 162381251

IUPACethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCC(SC)C1.CC
InChIInChI=1S/C8H13NOS.C7H8N4O.C2H6/c1-3-8(10)9-5-4-7(6-9)11-2;1-3-4-5(6(8)12)7(9-2)11-10-4;1-2/h3,7H,1,4-6H2,2H3;1H,2H3,(H2,8,12)(H2,9,10,11);1-2H3
InChIKeyRHUXFHWTOCIMSK-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.69
Rot. Bonds4

About ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one

ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 162381251) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Nameethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID162381251
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC Nameethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCC(SC)C1.CC
InChIInChI=1S/C8H13NOS.C7H8N4O.C2H6/c1-3-8(10)9-5-4-7(6-9)11-2;1-3-4-5(6(8)12)7(9-2)11-10-4;1-2/h3,7H,1,4-6H2,2H3;1H,2H3,(H2,8,12)(H2,9,10,11);1-2H3
InChIKeyRHUXFHWTOCIMSK-UHFFFAOYSA-N
XLogP1.69
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one (CID 162381251) is ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one is C#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCC(SC)C1.CC.
What is the InChIKey of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is RHUXFHWTOCIMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS.C7H8N4O.C2H6/c1-3-8(10)9-5-4-7(6-9)11-2;1-3-4-5(6(8)12)7(9-2)11-10-4;1-2/h3,7H,1,4-6H2,2H3;1H,2H3,(H2,8,12)(H2,9,10,11);1-2H3.
What are the key properties of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one?
ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 365.50 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-(3-methylsulfanylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 162381251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).