N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide

C18H18ClN5O3 — CID 16962912

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c2c(C)nn(C)c2n1
InChIInChI=1S/C18H18ClN5O3/c1-10-7-14(16-11(2)21-23(4)17(16)20-10)18(25)22(3)9-12-8-13(24(26)27)5-6-15(12)19/h5-8H,9H2,1-4H3
InChIKeyDTUWKCJOHINXBB-UHFFFAOYSA-N
MW387.83 g/mol
LogP3.42
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 16962912) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID16962912
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c2c(C)nn(C)c2n1
InChIInChI=1S/C18H18ClN5O3/c1-10-7-14(16-11(2)21-23(4)17(16)20-10)18(25)22(3)9-12-8-13(24(26)27)5-6-15(12)19/h5-8H,9H2,1-4H3
InChIKeyDTUWKCJOHINXBB-UHFFFAOYSA-N
XLogP3.42
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
N-[(2-chloro-5-nitrophenyl)methyl]-2-(dimethylamino)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 75396466
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 51298851
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethylfuran-2-carboxamide
CID 51298848
N-[2-(4-methoxyphenoxy)ethyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35347591
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
CID 18132158
1,3,6-trimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 55520418
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 16962912) is N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c2c(C)nn(C)c2n1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is DTUWKCJOHINXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-10-7-14(16-11(2)21-23(4)17(16)20-10)18(25)22(3)9-12-8-13(24(26)27)5-6-15(12)19/h5-8H,9H2,1-4H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 387.83 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 16962912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).