3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide

C21H24N4O3 — CID 160670521

IUPAC3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N(C)CCn1cc(C(N)=O)c(C#Cc2cc(CC)cc(OC)c2)n1
InChIInChI=1S/C21H24N4O3/c1-5-15-11-16(13-17(12-15)28-4)7-8-19-18(21(22)27)14-25(23-19)10-9-24(3)20(26)6-2/h6,11-14H,2,5,9-10H2,1,3-4H3,(H2,22,27)
InChIKeyGBLUYBCLVOQMAR-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.60
Rot. Bonds7

About 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide

3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide (PubChem CID 160670521) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide
PubChem CID160670521
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N(C)CCn1cc(C(N)=O)c(C#Cc2cc(CC)cc(OC)c2)n1
InChIInChI=1S/C21H24N4O3/c1-5-15-11-16(13-17(12-15)28-4)7-8-19-18(21(22)27)14-25(23-19)10-9-24(3)20(26)6-2/h6,11-14H,2,5,9-10H2,1,3-4H3,(H2,22,27)
InChIKeyGBLUYBCLVOQMAR-UHFFFAOYSA-N
XLogP1.60
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide (CID 160670521) is 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide is C=CC(=O)N(C)CCn1cc(C(N)=O)c(C#Cc2cc(CC)cc(OC)c2)n1.
What is the InChIKey of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide?
The InChIKey is GBLUYBCLVOQMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-5-15-11-16(13-17(12-15)28-4)7-8-19-18(21(22)27)14-25(23-19)10-9-24(3)20(26)6-2/h6,11-14H,2,5,9-10H2,1,3-4H3,(H2,22,27).
What are the key properties of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide?
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 160670521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).