ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal

C19H33N5O3 — CID 162381463

IUPACethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC=O.CC.COCC1CCCN1C
InChIInChI=1S/C7H8N4O.C7H15NO.C3H4O.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-8-5-3-4-7(8)6-9-2;1-2-3-4;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);7H,3-6H2,1-2H3;2-3H,1H2;1-2H3
InChIKeyYWXDYFKQHISUIZ-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.66
Rot. Bonds5

About ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal

ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal (PubChem CID 162381463) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal.

Molecular Properties

Compound Nameethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal
PubChem CID162381463
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Nameethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC=O.CC.COCC1CCCN1C
InChIInChI=1S/C7H8N4O.C7H15NO.C3H4O.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-8-5-3-4-7(8)6-9-2;1-2-3-4;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);7H,3-6H2,1-2H3;2-3H,1H2;1-2H3
InChIKeyYWXDYFKQHISUIZ-UHFFFAOYSA-N
XLogP1.66
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal?
The IUPAC name of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal (CID 162381463) is ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal.
What is the SMILES notation for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal?
The canonical SMILES for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal is C#Cc1[nH]nc(NC)c1C(N)=O.C=CC=O.CC.COCC1CCCN1C.
What is the InChIKey of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal?
The InChIKey is YWXDYFKQHISUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O.C7H15NO.C3H4O.C2H6/c1-3-4-5(6(8)12)7(9-2)11-10-4;1-8-5-3-4-7(8)6-9-2;1-2-3-4;1-2/h1H,2H3,(H2,8,12)(H2,9,10,11);7H,3-6H2,1-2H3;2-3H,1H2;1-2H3.
What are the key properties of ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal?
ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal has a molecular weight of 379.51 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal is sourced from PubChem (CID 162381463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).