5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one

C16H21N5O3 — CID 162381060

IUPAC5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCC/C1=C\OC
InChIInChI=1S/C9H13NO2.C7H8N4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-3-4-5(6(8)12)7(9-2)11-10-4/h3,7H,1,4-6H2,2H3;1H,2H3,(H2,8,12)(H2,9,10,11)/b8-7+;
InChIKeyZBOGEYXKHVLAEF-USRGLUTNSA-N
MW331.38 g/mol
LogP0.81
Rot. Bonds4

About 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one

5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162381060) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162381060
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCC/C1=C\OC
InChIInChI=1S/C9H13NO2.C7H8N4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-3-4-5(6(8)12)7(9-2)11-10-4/h3,7H,1,4-6H2,2H3;1H,2H3,(H2,8,12)(H2,9,10,11)/b8-7+;
InChIKeyZBOGEYXKHVLAEF-USRGLUTNSA-N
XLogP0.81
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one (CID 162381060) is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1[nH]nc(NC)c1C(N)=O.C=CC(=O)N1CCC/C1=C\OC.
What is the InChIKey of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZBOGEYXKHVLAEF-USRGLUTNSA-N. The full InChI is InChI=1S/C9H13NO2.C7H8N4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-3-4-5(6(8)12)7(9-2)11-10-4/h3,7H,1,4-6H2,2H3;1H,2H3,(H2,8,12)(H2,9,10,11)/b8-7+;.
What are the key properties of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one?
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 331.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[(2E)-2-(methoxymethylidene)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162381060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).