6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one

C28H26N4O — CID 137373920

IUPAC6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one
SMILESCc1ccc(-c2cnn(Cc3ccccc3)c2)c(-c2ccc3c(c2)C(=O)N(CC2CC2)C3)n1
InChIInChI=1S/C28H26N4O/c1-19-7-12-25(24-14-29-32(18-24)16-20-5-3-2-4-6-20)27(30-19)22-10-11-23-17-31(15-21-8-9-21)28(33)26(23)13-22/h2-7,10-14,18,21H,8-9,15-17H2,1H3
InChIKeyDBEJDMGRSJTQBJ-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.33
Rot. Bonds6

About 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one

6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one (PubChem CID 137373920) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one
PubChem CID137373920
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one
SMILESCc1ccc(-c2cnn(Cc3ccccc3)c2)c(-c2ccc3c(c2)C(=O)N(CC2CC2)C3)n1
InChIInChI=1S/C28H26N4O/c1-19-7-12-25(24-14-29-32(18-24)16-20-5-3-2-4-6-20)27(30-19)22-10-11-23-17-31(15-21-8-9-21)28(33)26(23)13-22/h2-7,10-14,18,21H,8-9,15-17H2,1H3
InChIKeyDBEJDMGRSJTQBJ-UHFFFAOYSA-N
XLogP5.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one (CID 137373920) is 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one is Cc1ccc(-c2cnn(Cc3ccccc3)c2)c(-c2ccc3c(c2)C(=O)N(CC2CC2)C3)n1.
What is the InChIKey of 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one?
The InChIKey is DBEJDMGRSJTQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-19-7-12-25(24-14-29-32(18-24)16-20-5-3-2-4-6-20)27(30-19)22-10-11-23-17-31(15-21-8-9-21)28(33)26(23)13-22/h2-7,10-14,18,21H,8-9,15-17H2,1H3.
What are the key properties of 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one?
6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one has a molecular weight of 434.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 137373920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).