5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide

C35H38N12O2 — CID 70065674

IUPAC5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide
SMILESCCCCc1c(C(=O)N=C(N)N)cnn1-c1cccc2ncccc12.CCCc1c(C(=O)N=C(N)N)cnn1-c1ccc2ncccc2c1
InChIInChI=1S/C18H20N6O.C17H18N6O/c1-2-3-8-16-13(17(25)23-18(19)20)11-22-24(16)15-9-4-7-14-12(15)6-5-10-21-14;1-2-4-15-13(16(24)22-17(18)19)10-21-23(15)12-6-7-14-11(9-12)5-3-8-20-14/h4-7,9-11H,2-3,8H2,1H3,(H4,19,20,23,25);3,5-10H,2,4H2,1H3,(H4,18,19,22,24)
InChIKeyLXIXHAFRPRUMHV-UHFFFAOYSA-N
MW658.77 g/mol
LogP3.96
Rot. Bonds9

About 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide

5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide (PubChem CID 70065674) has the molecular formula C35H38N12O2 and a molecular weight of 658.77 g/mol. Its IUPAC name is 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide
PubChem CID70065674
Molecular FormulaC35H38N12O2
Molecular Weight658.77 g/mol
Exact Mass658.32
IUPAC Name5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide
SMILESCCCCc1c(C(=O)N=C(N)N)cnn1-c1cccc2ncccc12.CCCc1c(C(=O)N=C(N)N)cnn1-c1ccc2ncccc2c1
InChIInChI=1S/C18H20N6O.C17H18N6O/c1-2-3-8-16-13(17(25)23-18(19)20)11-22-24(16)15-9-4-7-14-12(15)6-5-10-21-14;1-2-4-15-13(16(24)22-17(18)19)10-21-23(15)12-6-7-14-11(9-12)5-3-8-20-14/h4-7,9-11H,2-3,8H2,1H3,(H4,19,20,23,25);3,5-10H,2,4H2,1H3,(H4,18,19,22,24)
InChIKeyLXIXHAFRPRUMHV-UHFFFAOYSA-N
XLogP3.96
TPSA224.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.77
LogP ≤ 53.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide?
The IUPAC name of 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide (CID 70065674) is 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide.
What is the SMILES notation for 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide?
The canonical SMILES for 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide is CCCCc1c(C(=O)N=C(N)N)cnn1-c1cccc2ncccc12.CCCc1c(C(=O)N=C(N)N)cnn1-c1ccc2ncccc2c1.
What is the InChIKey of 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide?
The InChIKey is LXIXHAFRPRUMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.C17H18N6O/c1-2-3-8-16-13(17(25)23-18(19)20)11-22-24(16)15-9-4-7-14-12(15)6-5-10-21-14;1-2-4-15-13(16(24)22-17(18)19)10-21-23(15)12-6-7-14-11(9-12)5-3-8-20-14/h4-7,9-11H,2-3,8H2,1H3,(H4,19,20,23,25);3,5-10H,2,4H2,1H3,(H4,18,19,22,24).
What are the key properties of 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide?
5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide has a molecular weight of 658.77 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-(diaminomethylidene)-1-quinolin-5-ylpyrazole-4-carboxamide;N-(diaminomethylidene)-5-propyl-1-quinolin-6-ylpyrazole-4-carboxamide is sourced from PubChem (CID 70065674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).