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

C22H25N5O4 — CID 134366059

IUPAC5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C22H25N5O4/c1-4-19(28)26-9-7-15(8-10-26)27-21(23)20(22(24)29)18(25-27)6-5-14-11-16(30-2)13-17(12-14)31-3/h4,11-13,15H,1,7-10,23H2,2-3H3,(H2,24,29)
InChIKeyUYRPXCKSWOLKSQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.33
Rot. Bonds5

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

5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide (PubChem CID 134366059) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
PubChem CID134366059
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C22H25N5O4/c1-4-19(28)26-9-7-15(8-10-26)27-21(23)20(22(24)29)18(25-27)6-5-14-11-16(30-2)13-17(12-14)31-3/h4,11-13,15H,1,7-10,23H2,2-3H3,(H2,24,29)
InChIKeyUYRPXCKSWOLKSQ-UHFFFAOYSA-N
XLogP1.33
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.33
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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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-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide
CID 138734846
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
US10266513, Example 48
CID 90136278
2-(3,5-Dimethoxy-4-propylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517081
2-(4-Cyclopentyl-3,5-dimethoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517093
2-(3,5-Dimethoxy-4-propan-2-ylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517116
2-(3,5-Dimethoxy-4-methylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517118
2-(4-Cyclopropyl-3,5-dimethoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517235
(7S)-2-(4-cyclopropyl-3,5-dimethoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137517248

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide (CID 134366059) is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)CC1.
What is the InChIKey of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The InChIKey is UYRPXCKSWOLKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-4-19(28)26-9-7-15(8-10-26)27-21(23)20(22(24)29)18(25-27)6-5-14-11-16(30-2)13-17(12-14)31-3/h4,11-13,15H,1,7-10,23H2,2-3H3,(H2,24,29).
What are the key properties of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.33, 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-enoylpiperidin-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 134366059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).