3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C16H19N5O3 — CID 162380681

IUPAC3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn(C2C/C(=C\OC)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H19N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,9-10,18H,2,7-8H2,3-4H3,(H2,17,23)/b11-9+
InChIKeyYNCNNHUSTJBMCB-PKNBQFBNSA-N
MW329.36 g/mol
LogP0.45
Rot. Bonds5

About 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162380681) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162380681
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC#Cc1nn(C2C/C(=C\OC)N(C(=O)C=C)C2)c(NC)c1C(N)=O
InChIInChI=1S/C16H19N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,9-10,18H,2,7-8H2,3-4H3,(H2,17,23)/b11-9+
InChIKeyYNCNNHUSTJBMCB-PKNBQFBNSA-N
XLogP0.45
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162380681) is 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C#Cc1nn(C2C/C(=C\OC)N(C(=O)C=C)C2)c(NC)c1C(N)=O.
What is the InChIKey of 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is YNCNNHUSTJBMCB-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,9-10,18H,2,7-8H2,3-4H3,(H2,17,23)/b11-9+.
What are the key properties of 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-[(5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162380681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).