N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

C22H20ClFN6O2 — CID 171823032

IUPACN'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
SMILESCC(=O)N(C)N(Cc1ccc(F)cc1Cl)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI=1S/C22H20ClFN6O2/c1-12(31)29(3)30(11-14-4-6-15(24)9-18(14)23)22(32)13-5-7-19-16(8-13)20-17(21(25)27-19)10-26-28(20)2/h4-10H,11H2,1-3H3,(H2,25,27)
InChIKeyRRGVODXZEBBSSL-UHFFFAOYSA-N
MW454.89 g/mol
LogP3.53
Rot. Bonds3

About N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide

N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (PubChem CID 171823032) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
PubChem CID171823032
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC NameN'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
SMILESCC(=O)N(C)N(Cc1ccc(F)cc1Cl)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI=1S/C22H20ClFN6O2/c1-12(31)29(3)30(11-14-4-6-15(24)9-18(14)23)22(32)13-5-7-19-16(8-13)20-17(21(25)27-19)10-26-28(20)2/h4-10H,11H2,1-3H3,(H2,25,27)
InChIKeyRRGVODXZEBBSSL-UHFFFAOYSA-N
XLogP3.53
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823387
N'-acetyl-4-amino-N-[[2-fluoro-4-(1,2-oxazol-4-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823217
N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822807
N'-acetyl-4-amino-N',1-dimethyl-N-[(1-methylindazol-5-yl)methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823292
N'-acetyl-4-amino-N-[[2-fluoro-4-[1-(trifluoromethyl)imidazol-4-yl]phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823472
N'-acetyl-4-amino-N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823036
N'-acetyl-4-amino-N',1-dimethyl-N-[[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823316
N'-acetyl-4-amino-N-[[2-diazenyl-3-(methylamino)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823285
4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 171485965
4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 171485997
4-amino-N',1-dimethyl-N'-(pyrimidine-2-carbonyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822952
N'-acetyl-4-amino-7-fluoro-N-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823211

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?
The IUPAC name of N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide (CID 171823032) is N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide.
What is the SMILES notation for N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?
The canonical SMILES for N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is CC(=O)N(C)N(Cc1ccc(F)cc1Cl)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.
What is the InChIKey of N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?
The InChIKey is RRGVODXZEBBSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-12(31)29(3)30(11-14-4-6-15(24)9-18(14)23)22(32)13-5-7-19-16(8-13)20-17(21(25)27-19)10-26-28(20)2/h4-10H,11H2,1-3H3,(H2,25,27).
What are the key properties of N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide?
N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide has a molecular weight of 454.89 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide is sourced from PubChem (CID 171823032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).