5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide

C26H23N5O — CID 170040077

IUPAC5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCc2ccc(-c3ccnc4[nH]ccc34)cc2)c1Cc1ccccc1
InChIInChI=1S/C26H23N5O/c1-31-24(15-18-5-3-2-4-6-18)23(17-30-31)26(32)29-16-19-7-9-20(10-8-19)21-11-13-27-25-22(21)12-14-28-25/h2-14,17H,15-16H2,1H3,(H,27,28)(H,29,32)
InChIKeyLLKMOXFDRCAYIL-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.48
Rot. Bonds6

About 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide

5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 170040077) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID170040077
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCc2ccc(-c3ccnc4[nH]ccc34)cc2)c1Cc1ccccc1
InChIInChI=1S/C26H23N5O/c1-31-24(15-18-5-3-2-4-6-18)23(17-30-31)26(32)29-16-19-7-9-20(10-8-19)21-11-13-27-25-22(21)12-14-28-25/h2-14,17H,15-16H2,1H3,(H,27,28)(H,29,32)
InChIKeyLLKMOXFDRCAYIL-UHFFFAOYSA-N
XLogP4.48
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide (CID 170040077) is 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)NCc2ccc(-c3ccnc4[nH]ccc34)cc2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is LLKMOXFDRCAYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-31-24(15-18-5-3-2-4-6-18)23(17-30-31)26(32)29-16-19-7-9-20(10-8-19)21-11-13-27-25-22(21)12-14-28-25/h2-14,17H,15-16H2,1H3,(H,27,28)(H,29,32).
What are the key properties of 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide?
5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 170040077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).