3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide

C20H20N4O4 — CID 134366085

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2cc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C20H20N4O4/c1-4-19(25)23-10-14(11-23)24-12-17(20(21)26)18(22-24)6-5-13-7-15(27-2)9-16(8-13)28-3/h4,7-9,12,14H,1,10-11H2,2-3H3,(H2,21,26)
InChIKeyDPGQEPDCBUAILJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP0.97
Rot. Bonds5

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide

3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (PubChem CID 134366085) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
PubChem CID134366085
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2cc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C20H20N4O4/c1-4-19(25)23-10-14(11-23)24-12-17(20(21)26)18(22-24)6-5-13-7-15(27-2)9-16(8-13)28-3/h4,7-9,12,14H,1,10-11H2,2-3H3,(H2,21,26)
InChIKeyDPGQEPDCBUAILJ-UHFFFAOYSA-N
XLogP0.97
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Gunagratinib
CID 138734912
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734827
3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734859
5-amino-3-[2-(2-fluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734873
US10364238, Example 1
CID 121364994
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 134366040
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 134366059
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
CID 134366070
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 134366110
5-amino-1-[(3S)-1-cyanopyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazole-4-carboxamide
CID 138734869
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734887
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(propan-2-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734889

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (CID 134366085) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CC(n2cc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is DPGQEPDCBUAILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-4-19(25)23-10-14(11-23)24-12-17(20(21)26)18(22-24)6-5-13-7-15(27-2)9-16(8-13)28-3/h4,7-9,12,14H,1,10-11H2,2-3H3,(H2,21,26).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 134366085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).