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

C22H25N5O4 — CID 134366070

IUPAC5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(Cn2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H25N5O4/c1-4-19(28)26-8-7-15(12-26)13-27-21(23)20(22(24)29)18(25-27)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,15H,1,7-8,12-13,23H2,2-3H3,(H2,24,29)
InChIKeyFSSSZUYRWRKQTG-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.02
Rot. Bonds6

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

5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide (PubChem CID 134366070) 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-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
PubChem CID134366070
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(Cn2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C22H25N5O4/c1-4-19(28)26-8-7-15(12-26)13-27-21(23)20(22(24)29)18(25-27)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,15H,1,7-8,12-13,23H2,2-3H3,(H2,24,29)
InChIKeyFSSSZUYRWRKQTG-UHFFFAOYSA-N
XLogP1.02
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.02
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
(R)-1-(1-acryloylpyrrolidin-3-yl)-5-amino-3-(4-(3-methoxyphenoxyl)phenyl)-1H-pyrazole-4-carboxamide
CID 75202758
US10138229, Example 155
CID 89969054
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
3-[2-(3,5-Dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 134366085
5-Amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 134366110
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
CID 138734828

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide (CID 134366070) is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC(Cn2nc(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-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is FSSSZUYRWRKQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-4-19(28)26-8-7-15(12-26)13-27-21(23)20(22(24)29)18(25-27)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,15H,1,7-8,12-13,23H2,2-3H3,(H2,24,29).
What are the key properties of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide?
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(1-prop-2-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.02, 6 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-enoylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134366070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).