2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea

C36H34N12O3 — CID 159725430

IUPAC2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea
SMILESCN(C)CCCNC(=O)Nc1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1.Nc1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1
InChIInChI=1S/C21H23N7O2.C15H11N5O/c1-27(2)13-5-12-22-21(30)23-14-8-10-15(11-9-14)28-20(29)19-18(26-28)16-6-3-4-7-17(16)24-25-19;16-9-5-7-10(8-6-9)20-15(21)14-13(19-20)11-3-1-2-4-12(11)17-18-14/h3-4,6-11,26H,5,12-13H2,1-2H3,(H2,22,23,30);1-8,19H,16H2
InChIKeyNAOMDZZNWWYJRB-UHFFFAOYSA-N
MW682.75 g/mol
LogP4.18
Rot. Bonds7

About 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea

2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea (PubChem CID 159725430) has the molecular formula C36H34N12O3 and a molecular weight of 682.75 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea.

Molecular Properties

Compound Name2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea
PubChem CID159725430
Molecular FormulaC36H34N12O3
Molecular Weight682.75 g/mol
Exact Mass682.29
IUPAC Name2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea
SMILESCN(C)CCCNC(=O)Nc1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1.Nc1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1
InChIInChI=1S/C21H23N7O2.C15H11N5O/c1-27(2)13-5-12-22-21(30)23-14-8-10-15(11-9-14)28-20(29)19-18(26-28)16-6-3-4-7-17(16)24-25-19;16-9-5-7-10(8-6-9)20-15(21)14-13(19-20)11-3-1-2-4-12(11)17-18-14/h3-4,6-11,26H,5,12-13H2,1-2H3,(H2,22,23,30);1-8,19H,16H2
InChIKeyNAOMDZZNWWYJRB-UHFFFAOYSA-N
XLogP4.18
TPSA197.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-[2-(dimethylamino)ethyl]-3-(7-methanimidoyl-3-oxo-2-phenyl-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 123499898
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-[3-(dimethylamino)propyl]-3-naphthalen-1-ylurea;hydrochloride
CID 134126097
1-[3-(dimethylamino)propyl]-3-pyridin-2-ylurea
CID 47237954
1-(4-aminophenyl)-3-(4-phenylbutyl)urea
CID 108897090
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
1-(4-aminophenyl)-3-[2-(carbamoylamino)ethyl]urea
CID 83121373
[4-[3-(dimethylamino)propylcarbamoylamino]phenyl] ethyl carbonate
CID 108865603

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea?
The IUPAC name of 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea (CID 159725430) is 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea.
What is the SMILES notation for 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea?
The canonical SMILES for 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea is CN(C)CCCNC(=O)Nc1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1.Nc1ccc(-n2[nH]c3c(nnc4ccccc43)c2=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea?
The InChIKey is NAOMDZZNWWYJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2.C15H11N5O/c1-27(2)13-5-12-22-21(30)23-14-8-10-15(11-9-14)28-20(29)19-18(26-28)16-6-3-4-7-17(16)24-25-19;16-9-5-7-10(8-6-9)20-15(21)14-13(19-20)11-3-1-2-4-12(11)17-18-14/h3-4,6-11,26H,5,12-13H2,1-2H3,(H2,22,23,30);1-8,19H,16H2.
What are the key properties of 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea?
2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea has a molecular weight of 682.75 g/mol, XLogP of 4.18, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1H-pyrazolo[4,3-c]cinnolin-3-one;1-[3-(dimethylamino)propyl]-3-[4-(3-oxo-1H-pyrazolo[4,3-c]cinnolin-2-yl)phenyl]urea is sourced from PubChem (CID 159725430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).