5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide

C23H27N5O5 — CID 138734887

IUPAC5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCOC/C=C/C(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H27N5O5/c1-31-10-4-5-20(29)27-9-8-16(14-27)28-22(24)21(23(25)30)19(26-28)7-6-15-11-17(32-2)13-18(12-15)33-3/h4-5,11-13,16H,8-10,14,24H2,1-3H3,(H2,25,30)/b5-4+/t16-/m0/s1
InChIKeyKMYOBCBTZOLZSF-APHBUQMISA-N
MW453.50 g/mol
LogP0.96
Rot. Bonds7

About 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 138734887) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID138734887
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCOC/C=C/C(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c(C(N)=O)c2N)C1
InChIInChI=1S/C23H27N5O5/c1-31-10-4-5-20(29)27-9-8-16(14-27)28-22(24)21(23(25)30)19(26-28)7-6-15-11-17(32-2)13-18(12-15)33-3/h4-5,11-13,16H,8-10,14,24H2,1-3H3,(H2,25,30)/b5-4+/t16-/m0/s1
InChIKeyKMYOBCBTZOLZSF-APHBUQMISA-N
XLogP0.96
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 138734887) is 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide is COC/C=C/C(=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-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is KMYOBCBTZOLZSF-APHBUQMISA-N. The full InChI is InChI=1S/C23H27N5O5/c1-31-10-4-5-20(29)27-9-8-16(14-27)28-22(24)21(23(25)30)19(26-28)7-6-15-11-17(32-2)13-18(12-15)33-3/h4-5,11-13,16H,8-10,14,24H2,1-3H3,(H2,25,30)/b5-4+/t16-/m0/s1.
What are the key properties of 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide?
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-methoxybut-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 138734887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).