5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C17H27N5O3 — CID 162381668

IUPAC5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC#Cc1[nH]nc(NC)c1C=O.C=CC(=O)N1CCCC1COC.CN
InChIInChI=1S/C9H15NO2.C7H7N3O.CH5N/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-3-6-5(4-11)7(8-2)10-9-6;1-2/h3,8H,1,4-7H2,2H3;1,4H,2H3,(H2,8,9,10);2H2,1H3
InChIKeyNCRZDBWXYUPFJT-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.63
Rot. Bonds5

About 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162381668) 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-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162381668
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC#Cc1[nH]nc(NC)c1C=O.C=CC(=O)N1CCCC1COC.CN
InChIInChI=1S/C9H15NO2.C7H7N3O.CH5N/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-3-6-5(4-11)7(8-2)10-9-6;1-2/h3,8H,1,4-7H2,2H3;1,4H,2H3,(H2,8,9,10);2H2,1H3
InChIKeyNCRZDBWXYUPFJT-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-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162381668) is 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1[nH]nc(NC)c1C=O.C=CC(=O)N1CCCC1COC.CN.
What is the InChIKey of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NCRZDBWXYUPFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C7H7N3O.CH5N/c1-3-9(11)10-6-4-5-8(10)7-12-2;1-3-6-5(4-11)7(8-2)10-9-6;1-2/h3,8H,1,4-7H2,2H3;1,4H,2H3,(H2,8,9,10);2H2,1H3.
What are the key properties of 5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-ethynyl-3-(methylamino)-1H-pyrazole-4-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one 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-carbaldehyde;methanamine;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162381668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).