N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide

C22H20N6O2 — CID 22267867

IUPACN-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide
SMILESNC(N)=NC(=O)c1cnn(-c2cccc3ncccc23)c1COCc1ccccc1
InChIInChI=1S/C22H20N6O2/c23-22(24)27-21(29)17-12-26-28(19-10-4-9-18-16(19)8-5-11-25-18)20(17)14-30-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H4,23,24,27,29)
InChIKeyYYKLHFFCCXVJKT-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.55
Rot. Bonds6

About N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide

N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide (PubChem CID 22267867) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide
PubChem CID22267867
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide
SMILESNC(N)=NC(=O)c1cnn(-c2cccc3ncccc23)c1COCc1ccccc1
InChIInChI=1S/C22H20N6O2/c23-22(24)27-21(29)17-12-26-28(19-10-4-9-18-16(19)8-5-11-25-18)20(17)14-30-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H4,23,24,27,29)
InChIKeyYYKLHFFCCXVJKT-UHFFFAOYSA-N
XLogP2.55
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide
CID 70065674
5-cyclopropyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;methanesulfonic acid
CID 172848595
5-ethyl-1-quinolin-5-ylpyrazole-4-carboxylate
CID 22267781
ethyl 5-cyano-1-quinolin-5-ylpyrazole-4-carboxylate
CID 134610341
5-(1,1-difluoroethyl)-1-quinolin-5-ylpyrazole-4-carboxylic acid
CID 135132296
5-cyclopropyl-N-(diaminomethylidene)-1-(6-methylquinolin-5-yl)pyrazole-4-carboxamide
CID 22267988
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
N-(diaminomethylidene)-1-quinolin-4-ylpyrrole-3-carboxamide
CID 10265602
N-(2-hydroxyethyl)-5-methyl-N-(2-phenylethyl)-1-quinolin-5-yltriazole-4-carboxamide
CID 86943516
N-(diaminomethylidene)-5-methyl-1-quinolin-4-ylindole-3-carboxamide
CID 10088809

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide (CID 22267867) is N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide is NC(N)=NC(=O)c1cnn(-c2cccc3ncccc23)c1COCc1ccccc1.
What is the InChIKey of N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide?
The InChIKey is YYKLHFFCCXVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-22(24)27-21(29)17-12-26-28(19-10-4-9-18-16(19)8-5-11-25-18)20(17)14-30-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H4,23,24,27,29).
What are the key properties of N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide?
N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-(phenylmethoxymethyl)-1-quinolin-5-ylpyrazole-4-carboxamide is sourced from PubChem (CID 22267867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).