1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C23H25ClN6O — CID 19590099

IUPAC1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCn1nc(C)c2c(C(=O)Nc3ccc(Cn4cc(Cl)cn4)cc3)cc(C)nc21
InChIInChI=1S/C23H25ClN6O/c1-4-5-10-30-22-21(16(3)28-30)20(11-15(2)26-22)23(31)27-19-8-6-17(7-9-19)13-29-14-18(24)12-25-29/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,27,31)
InChIKeyQXNFRUDHKSBVDI-UHFFFAOYSA-N
MW436.95 g/mol
LogP5.00
Rot. Bonds7

About 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 19590099) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID19590099
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCn1nc(C)c2c(C(=O)Nc3ccc(Cn4cc(Cl)cn4)cc3)cc(C)nc21
InChIInChI=1S/C23H25ClN6O/c1-4-5-10-30-22-21(16(3)28-30)20(11-15(2)26-22)23(31)27-19-8-6-17(7-9-19)13-29-14-18(24)12-25-29/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,27,31)
InChIKeyQXNFRUDHKSBVDI-UHFFFAOYSA-N
XLogP5.00
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19615427
N-(1-benzyl-5-methylpyrazol-3-yl)-1-butyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19590060
N-[4-(4-chloropyrazol-1-yl)phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35533333
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea
CID 19588545
1,3,6-trimethyl-N-(4-propylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 24627619
1-butyl-N-(2,6-dibromo-4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19589113
N-[(4-chlorophenyl)methyl]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35522172
1-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea
CID 19588360
1-butyl-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19590216
butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate
CID 16609341
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823365
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea
CID 19588358

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 19590099) is 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is CCCCn1nc(C)c2c(C(=O)Nc3ccc(Cn4cc(Cl)cn4)cc3)cc(C)nc21.
What is the InChIKey of 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is QXNFRUDHKSBVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-4-5-10-30-22-21(16(3)28-30)20(11-15(2)26-22)23(31)27-19-8-6-17(7-9-19)13-29-14-18(24)12-25-29/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,27,31).
What are the key properties of 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 436.95 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 19590099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).