2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid

C18H17N5O6S — CID 87477603

IUPAC2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(CC(=O)O)cc12
InChIInChI=1S/C18H17N5O6S/c1-12-3-4-15(23(26)27)9-17(12)30(28,29)21(2)19-10-14-11-20-22-6-5-13(7-16(14)22)8-18(24)25/h3-7,9-11H,8H2,1-2H3,(H,24,25)/b19-10+
InChIKeySEKVXXXNKOTPHM-VXLYETTFSA-N
MW431.43 g/mol
LogP1.83
Rot. Bonds7

About 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid

2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid (PubChem CID 87477603) has the molecular formula C18H17N5O6S and a molecular weight of 431.43 g/mol. Its IUPAC name is 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid
PubChem CID87477603
Molecular FormulaC18H17N5O6S
Molecular Weight431.43 g/mol
Exact Mass431.09
IUPAC Name2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(CC(=O)O)cc12
InChIInChI=1S/C18H17N5O6S/c1-12-3-4-15(23(26)27)9-17(12)30(28,29)21(2)19-10-14-11-20-22-6-5-13(7-16(14)22)8-18(24)25/h3-7,9-11H,8H2,1-2H3,(H,24,25)/b19-10+
InChIKeySEKVXXXNKOTPHM-VXLYETTFSA-N
XLogP1.83
TPSA147.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carboxylate
CID 25169786
3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 25170000
N,2-dimethyl-5-nitro-N-[(E)-pyrazolo[1,5-a]pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 25171641
N,2-dimethyl-N-[(E)-(5-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
CID 25171642
N-[(E)-(5-ethenylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 25172061
N-methyl-3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 57390135
N,2-dimethyl-N-[(E)-(6-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
CID 57393679
N,N-dimethyl-3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 57395364
N-[(E)-(5-ethylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 57395397
N,2-dimethyl-N-[(E)-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-5-nitrobenzenesulfonamide
CID 57391952
2-[8-[(4-Fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyridazino[1,6-a]indol-5-yl]acetic acid
CID 46852052
3-((2-Methyl-2-(2-methyl-5-nitrophenylsulfonyl)hydrazono)methyl)-pyrazolo[1,5-a]pyridine-5-carboxamide
CID 68499072

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid (CID 87477603) is 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(CC(=O)O)cc12.
What is the InChIKey of 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The InChIKey is SEKVXXXNKOTPHM-VXLYETTFSA-N. The full InChI is InChI=1S/C18H17N5O6S/c1-12-3-4-15(23(26)27)9-17(12)30(28,29)21(2)19-10-14-11-20-22-6-5-13(7-16(14)22)8-18(24)25/h3-7,9-11H,8H2,1-2H3,(H,24,25)/b19-10+.
What are the key properties of 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid?
2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid has a molecular weight of 431.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[methyl-(2-methyl-5-nitrophenyl)sulfonylhydrazinylidene]methyl]pyrazolo[1,5-a]pyridin-5-yl]acetic acid is sourced from PubChem (CID 87477603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).