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

C21H23N5O4 — CID 134366040

IUPAC5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H23N5O4/c1-4-18(27)25-8-7-14(12-25)26-20(22)19(21(23)28)17(24-26)6-5-13-9-15(29-2)11-16(10-13)30-3/h4,9-11,14H,1,7-8,12,22H2,2-3H3,(H2,23,28)/t14-/m1/s1
InChIKeyQGUNBGFASMTTGN-CQSZACIVSA-N
MW409.45 g/mol
LogP0.94
Rot. Bonds5

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

5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 134366040) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID134366040
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C21H23N5O4/c1-4-18(27)25-8-7-14(12-25)26-20(22)19(21(23)28)17(24-26)6-5-13-9-15(29-2)11-16(10-13)30-3/h4,9-11,14H,1,7-8,12,22H2,2-3H3,(H2,23,28)/t14-/m1/s1
InChIKeyQGUNBGFASMTTGN-CQSZACIVSA-N
XLogP0.94
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.94
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 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 134366040) is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@@H](n2nc(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-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is QGUNBGFASMTTGN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-4-18(27)25-8-7-14(12-25)26-20(22)19(21(23)28)17(24-26)6-5-13-9-15(29-2)11-16(10-13)30-3/h4,9-11,14H,1,7-8,12,22H2,2-3H3,(H2,23,28)/t14-/m1/s1.
What are the key properties of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 0.94, 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-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 134366040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).