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

C23H24F3N5O4 — CID 138734846

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NCC(F)(F)F)C1
InChIInChI=1S/C23H24F3N5O4/c1-4-19(32)30-8-7-15(12-30)31-22(28-13-23(24,25)26)20(21(27)33)18(29-31)6-5-14-9-16(34-2)11-17(10-14)35-3/h4,9-11,15,28H,1,7-8,12-13H2,2-3H3,(H2,27,33)/t15-/m0/s1
InChIKeyJXSFGLJKCOYKCU-HNNXBMFYSA-N
MW491.47 g/mol
LogP2.33
Rot. Bonds7

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

3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide (PubChem CID 138734846) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide
PubChem CID138734846
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NCC(F)(F)F)C1
InChIInChI=1S/C23H24F3N5O4/c1-4-19(32)30-8-7-15(12-30)31-22(28-13-23(24,25)26)20(21(27)33)18(29-31)6-5-14-9-16(34-2)11-17(10-14)35-3/h4,9-11,15,28H,1,7-8,12-13H2,2-3H3,(H2,27,33)/t15-/m0/s1
InChIKeyJXSFGLJKCOYKCU-HNNXBMFYSA-N
XLogP2.33
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide (CID 138734846) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2NCC(F)(F)F)C1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide?
The InChIKey is JXSFGLJKCOYKCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-4-19(32)30-8-7-15(12-30)31-22(28-13-23(24,25)26)20(21(27)33)18(29-31)6-5-14-9-16(34-2)11-17(10-14)35-3/h4,9-11,15,28H,1,7-8,12-13H2,2-3H3,(H2,27,33)/t15-/m0/s1.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2,2,2-trifluoroethylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 138734846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).