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

C20H21N5O4 — CID 134366110

IUPAC5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C20H21N5O4/c1-4-17(26)24-10-13(11-24)25-19(21)18(20(22)27)16(23-25)6-5-12-7-14(28-2)9-15(8-12)29-3/h4,7-9,13H,1,10-11,21H2,2-3H3,(H2,22,27)
InChIKeyBTMIUUZBVYPGSO-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.55
Rot. Bonds5

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

5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (PubChem CID 134366110) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
PubChem CID134366110
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC(n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C20H21N5O4/c1-4-17(26)24-10-13(11-24)25-19(21)18(20(22)27)16(23-25)6-5-12-7-14(28-2)9-15(8-12)29-3/h4,7-9,13H,1,10-11,21H2,2-3H3,(H2,22,27)
InChIKeyBTMIUUZBVYPGSO-UHFFFAOYSA-N
XLogP0.55
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide (CID 134366110) is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CC(n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is BTMIUUZBVYPGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-4-17(26)24-10-13(11-24)25-19(21)18(20(22)27)16(23-25)6-5-12-7-14(28-2)9-15(8-12)29-3/h4,7-9,13H,1,10-11,21H2,2-3H3,(H2,22,27).
What are the key properties of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 134366110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).