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

C17H27N5O3 — CID 162381169

IUPAC5-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.COCC1CCCN1C
InChIInChI=1S/C7H8N4O.C7H15NO.C3H4O/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/h1H,2H3,(H2,8,12)(H2,9,10,11);7H,3-6H2,1-2H3;2-3H,1H2
InChIKeyWSQPRRYBACJMSK-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.63
Rot. Bonds5

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

5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal (PubChem CID 162381169) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal.

Molecular Properties

Compound Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal
PubChem CID162381169
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name5-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.COCC1CCCN1C
InChIInChI=1S/C7H8N4O.C7H15NO.C3H4O/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/h1H,2H3,(H2,8,12)(H2,9,10,11);7H,3-6H2,1-2H3;2-3H,1H2
InChIKeyWSQPRRYBACJMSK-UHFFFAOYSA-N
XLogP0.63
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.63
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 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal?
The IUPAC name of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal (CID 162381169) is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal.
What is the SMILES notation for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal?
The canonical SMILES for 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.COCC1CCCN1C.
What is the InChIKey of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal?
The InChIKey is WSQPRRYBACJMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O.C7H15NO.C3H4O/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/h1H,2H3,(H2,8,12)(H2,9,10,11);7H,3-6H2,1-2H3;2-3H,1H2.
What are the key properties of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal?
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal has a molecular weight of 349.44 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)-1-methylpyrrolidine;prop-2-enal is sourced from PubChem (CID 162381169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).