5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid

C19H24N6O7S2 — CID 172848595

IUPAC5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.NC(N)=NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1
InChIInChI=1S/C17H16N6O.2CH4O3S/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13;2*1-5(2,3)4/h1-5,8-10H,6-7H2,(H4,18,19,22,24);2*1H3,(H,2,3,4)
InChIKeyXTMAYRWESPHYTA-UHFFFAOYSA-N
MW512.57 g/mol
LogP0.72
Rot. Bonds3

About 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid

5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid (PubChem CID 172848595) has the molecular formula C19H24N6O7S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid
PubChem CID172848595
Molecular FormulaC19H24N6O7S2
Molecular Weight512.57 g/mol
Exact Mass512.11
IUPAC Name5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.NC(N)=NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1
InChIInChI=1S/C17H16N6O.2CH4O3S/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13;2*1-5(2,3)4/h1-5,8-10H,6-7H2,(H4,18,19,22,24);2*1H3,(H,2,3,4)
InChIKeyXTMAYRWESPHYTA-UHFFFAOYSA-N
XLogP0.72
TPSA220.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-N-(diaminomethylidene)-1-(6-methylquinolin-5-yl)pyrazole-4-carboxamide
CID 22267988
N-(diaminomethylidene)-5-ethyl-1-quinolin-5-ylpyrazole-4-carboxamide
CID 22267831
N-(diaminomethylidene)-5-(2-methylpropyl)-1-quinolin-5-ylpyrazole-4-carboxamide
CID 22267835
N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide
CID 22267867
1-[3-chloro-2-(trifluoromethyl)phenyl]-5-cyclopropyl-N-(diaminomethylidene)pyrazole-4-carboxamide
CID 152504275
5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide
CID 70065674
5-ethyl-1-quinolin-5-ylpyrazole-4-carboxylate
CID 22267781
5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
CID 135132296
ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate
CID 134610341
ethyl 5-cyclopropyl-1-(2,3-dimethoxyphenyl)pyrazole-4-carboxylate
CID 22268010
N-(5-cyano-6-cyclopropyl-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175593789
5-(5-cyclobutylpyrazol-1-yl)quinoline
CID 139907297

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid (CID 172848595) is 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.NC(N)=NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid?
The InChIKey is XTMAYRWESPHYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O.2CH4O3S/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13;2*1-5(2,3)4/h1-5,8-10H,6-7H2,(H4,18,19,22,24);2*1H3,(H,2,3,4).
What are the key properties of 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid?
5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid has a molecular weight of 512.57 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 172848595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).