N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

C22H19N5O4 — CID 19512913

IUPACN-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIInChI=1S/C22H19N5O4/c1-12-21(13(2)26(3)25-12)19-11-16(15-6-4-5-7-17(15)23-19)22(29)24-18-10-14(27(30)31)8-9-20(18)28/h4-11,28H,1-3H3,(H,24,29)
InChIKeyGDHRRDLBSGQNPQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.12
Rot. Bonds4

About N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512913) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19512913
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1
InChIInChI=1S/C22H19N5O4/c1-12-21(13(2)26(3)25-12)19-11-16(15-6-4-5-7-17(15)23-19)22(29)24-18-10-14(27(30)31)8-9-20(18)28/h4-11,28H,1-3H3,(H,24,29)
InChIKeyGDHRRDLBSGQNPQ-UHFFFAOYSA-N
XLogP4.12
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

N-methyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512882
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512743
N-(5-bromo-2-pyridinyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512629
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide
CID 19512305
N-cycloheptyl-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512639
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512652
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477
ethyl 1-methyl-5-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]pyrazole-4-carboxylate
CID 19512858
N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512854
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512626
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266379

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512913) is N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1.
What is the InChIKey of N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is GDHRRDLBSGQNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-12-21(13(2)26(3)25-12)19-11-16(15-6-4-5-7-17(15)23-19)22(29)24-18-10-14(27(30)31)8-9-20(18)28/h4-11,28H,1-3H3,(H,24,29).
What are the key properties of N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?
N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).