3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide

C23H26N4O3 — CID 161247071

IUPAC3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2cc(C(N)=O)c(C#Cc3cc(CC)cc(OC)c3)n2)CC1
InChIInChI=1S/C23H26N4O3/c1-4-16-12-17(14-19(13-16)30-3)6-7-21-20(23(24)29)15-27(25-21)18-8-10-26(11-9-18)22(28)5-2/h5,12-15,18H,2,4,8-11H2,1,3H3,(H2,24,29)
InChIKeyRRDJQXMWWYUWPI-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.30
Rot. Bonds5

About 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide

3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide (PubChem CID 161247071) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
PubChem CID161247071
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2cc(C(N)=O)c(C#Cc3cc(CC)cc(OC)c3)n2)CC1
InChIInChI=1S/C23H26N4O3/c1-4-16-12-17(14-19(13-16)30-3)6-7-21-20(23(24)29)15-27(25-21)18-8-10-26(11-9-18)22(28)5-2/h5,12-15,18H,2,4,8-11H2,1,3H3,(H2,24,29)
InChIKeyRRDJQXMWWYUWPI-UHFFFAOYSA-N
XLogP2.30
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-[2-[methyl(prop-2-enoyl)amino]ethyl]pyrazole-4-carboxamide
CID 160670521
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
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
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
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 138734924
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
CID 175275090
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide (CID 161247071) is 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC(n2cc(C(N)=O)c(C#Cc3cc(CC)cc(OC)c3)n2)CC1.
What is the InChIKey of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
The InChIKey is RRDJQXMWWYUWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-16-12-17(14-19(13-16)30-3)6-7-21-20(23(24)29)15-27(25-21)18-8-10-26(11-9-18)22(28)5-2/h5,12-15,18H,2,4,8-11H2,1,3H3,(H2,24,29).
What are the key properties of 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide?
3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-5-methoxyphenyl)ethynyl]-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 161247071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).