1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one

C41H36N8O2 — CID 71214223

IUPAC1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one
SMILESCc1nn(C(=O)c2ccccc2)c(C)c1Cc1cn(-c2nn(C(=O)CCc3ccccc3)c(C)c2Cc2c[nH]c3ncccc23)c2ncccc12
InChIInChI=1S/C41H36N8O2/c1-26-35(27(2)49(45-26)41(51)30-14-8-5-9-15-30)23-32-25-47(39-34(32)17-11-21-43-39)40-36(22-31-24-44-38-33(31)16-10-20-42-38)28(3)48(46-40)37(50)19-18-29-12-6-4-7-13-29/h4-17,20-21,24-25H,18-19,22-23H2,1-3H3,(H,42,44)
InChIKeyLGURDNLNXMASGO-UHFFFAOYSA-N
MW672.79 g/mol
LogP7.36
Rot. Bonds9

About 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one

1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one (PubChem CID 71214223) has the molecular formula C41H36N8O2 and a molecular weight of 672.79 g/mol. Its IUPAC name is 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one
PubChem CID71214223
Molecular FormulaC41H36N8O2
Molecular Weight672.79 g/mol
Exact Mass672.30
IUPAC Name1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one
SMILESCc1nn(C(=O)c2ccccc2)c(C)c1Cc1cn(-c2nn(C(=O)CCc3ccccc3)c(C)c2Cc2c[nH]c3ncccc23)c2ncccc12
InChIInChI=1S/C41H36N8O2/c1-26-35(27(2)49(45-26)41(51)30-14-8-5-9-15-30)23-32-25-47(39-34(32)17-11-21-43-39)40-36(22-31-24-44-38-33(31)16-10-20-42-38)28(3)48(46-40)37(50)19-18-29-12-6-4-7-13-29/h4-17,20-21,24-25H,18-19,22-23H2,1-3H3,(H,42,44)
InChIKeyLGURDNLNXMASGO-UHFFFAOYSA-N
XLogP7.36
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one (CID 71214223) is 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one is Cc1nn(C(=O)c2ccccc2)c(C)c1Cc1cn(-c2nn(C(=O)CCc3ccccc3)c(C)c2Cc2c[nH]c3ncccc23)c2ncccc12.
What is the InChIKey of 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is LGURDNLNXMASGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N8O2/c1-26-35(27(2)49(45-26)41(51)30-14-8-5-9-15-30)23-32-25-47(39-34(32)17-11-21-43-39)40-36(22-31-24-44-38-33(31)16-10-20-42-38)28(3)48(46-40)37(50)19-18-29-12-6-4-7-13-29/h4-17,20-21,24-25H,18-19,22-23H2,1-3H3,(H,42,44).
What are the key properties of 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?
1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 672.79 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(1-benzoyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 71214223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).