2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one

C32H29N5O2 — CID 177374982

IUPAC2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIInChI=1S/C32H29N5O2/c1-3-30(38)36-16-13-27(20-36)37-21-29(24-11-14-33-15-12-24)31(34-37)25-6-4-5-22(17-25)7-8-23-9-10-28-26(18-23)19-35(2)32(28)39/h3-12,14-15,17-18,21,27H,1,13,16,19-20H2,2H3/b8-7+/t27-/m0/s1
InChIKeyQKXGTJDGDYIKQD-FFUNVAGCSA-N
MW515.62 g/mol
LogP5.33
Rot. Bonds6

About 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one

2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one (PubChem CID 177374982) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one
PubChem CID177374982
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC Name2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIInChI=1S/C32H29N5O2/c1-3-30(38)36-16-13-27(20-36)37-21-29(24-11-14-33-15-12-24)31(34-37)25-6-4-5-22(17-25)7-8-23-9-10-28-26(18-23)19-35(2)32(28)39/h3-12,14-15,17-18,21,27H,1,13,16,19-20H2,2H3/b8-7+/t27-/m0/s1
InChIKeyQKXGTJDGDYIKQD-FFUNVAGCSA-N
XLogP5.33
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one?
The IUPAC name of 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one (CID 177374982) is 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one is C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ccc5c(c4)CN(C)C5=O)c3)n2)C1.
What is the InChIKey of 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one?
The InChIKey is QKXGTJDGDYIKQD-FFUNVAGCSA-N. The full InChI is InChI=1S/C32H29N5O2/c1-3-30(38)36-16-13-27(20-36)37-21-29(24-11-14-33-15-12-24)31(34-37)25-6-4-5-22(17-25)7-8-23-9-10-28-26(18-23)19-35(2)32(28)39/h3-12,14-15,17-18,21,27H,1,13,16,19-20H2,2H3/b8-7+/t27-/m0/s1.
What are the key properties of 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one?
2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one has a molecular weight of 515.62 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-2-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]ethenyl]-3H-isoindol-1-one is sourced from PubChem (CID 177374982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).