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

C21H22N4O4 — CID 134366109

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2cc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C21H22N4O4/c1-4-20(26)24-8-7-15(12-24)25-13-18(21(22)27)19(23-25)6-5-14-9-16(28-2)11-17(10-14)29-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,22,27)
InChIKeyBRHSQONMORDAKC-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.36
Rot. Bonds5

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

3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (PubChem CID 134366109) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
PubChem CID134366109
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2cc(C(N)=O)c(C#Cc3cc(OC)cc(OC)c3)n2)C1
InChIInChI=1S/C21H22N4O4/c1-4-20(26)24-8-7-15(12-24)25-13-18(21(22)27)19(23-25)6-5-14-9-16(28-2)11-17(10-14)29-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,22,27)
InChIKeyBRHSQONMORDAKC-UHFFFAOYSA-N
XLogP1.36
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.36
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

3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161247071
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 138734924
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;bis(5-(cyclopropylmethylamino)-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide)
CID 158370992
1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459181
bis(3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-(oxan-4-ylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide);4-iodooxane;oxan-4-ol
CID 159165542
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
CID 175275090
1-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridin-7-yl]-4-methoxybutan-1-one
CID 175459261
1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175458970
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-pyrrolidin-1-ylethylamino)pyrazole-4-carboxamide
CID 160668948
4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
CID 174223191
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734922
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-5-(2-morpholin-4-ylethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 160668949

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (CID 134366109) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC(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-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is BRHSQONMORDAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-20(26)24-8-7-15(12-24)25-13-18(21(22)27)19(23-25)6-5-14-9-16(28-2)11-17(10-14)29-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,22,27).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.36, 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-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 134366109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).