N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide

C20H18ClN5O — CID 135843028

IUPACN-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(-c2[nH]nc3ncccc23)c(C(=O)NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H18ClN5O/c1-11-12(2)24-18(17-15-4-3-9-22-19(15)26-25-17)16(11)20(27)23-10-13-5-7-14(21)8-6-13/h3-9,24H,10H2,1-2H3,(H,23,27)(H,22,25,26)
InChIKeyUZZBFTRGUFENPS-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.15
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide

N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide (PubChem CID 135843028) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide
PubChem CID135843028
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC NameN-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(-c2[nH]nc3ncccc23)c(C(=O)NCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H18ClN5O/c1-11-12(2)24-18(17-15-4-3-9-22-19(15)26-25-17)16(11)20(27)23-10-13-5-7-14(21)8-6-13/h3-9,24H,10H2,1-2H3,(H,23,27)(H,22,25,26)
InChIKeyUZZBFTRGUFENPS-UHFFFAOYSA-N
XLogP4.15
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide
CID 146637583
N-[(3,4-dichlorophenyl)methyl]-5-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide
CID 146637909
3-ethyl-5-methyl-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 138381918
3-amino-N-[(4-chlorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 64523629
N-[(4-chlorophenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47244745
5-chloro-N-[(4-chlorophenyl)methyl]-8-hydroxyquinoline-7-carboxamide
CID 18372562
3,5-difluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 138380246
3-chloro-N-[(4-chlorophenyl)methyl]-6-oxo-1H-pyridazine-5-carboxamide
CID 69217820
formic acid;5-methyl-3-phenyl-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 155937954
6-methyl-2-oxo-N-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-pyridine-3-carboxamide
CID 138386065
1-[(4-chlorophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108899241
2-chloro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
CID 110472978

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide (CID 135843028) is N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(-c2[nH]nc3ncccc23)c(C(=O)NCc2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is UZZBFTRGUFENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-11-12(2)24-18(17-15-4-3-9-22-19(15)26-25-17)16(11)20(27)23-10-13-5-7-14(21)8-6-13/h3-9,24H,10H2,1-2H3,(H,23,27)(H,22,25,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4,5-dimethyl-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 135843028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).