sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

C49H56ClN10NaO12 — CID 159588562

IUPACsodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCCN(CC)CC.COC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.COC(=O)c1ccc(C(=O)Cl)cc1.COC(=O)c1ccc(C(=O)Nn2cccc2C(N)=O)cc1.C[O-].NC(=O)c1cccn1N.[Na+]
InChIInChI=1S/C14H13N3O4.C14H11N3O3.C9H7ClO3.C6H15N.C5H7N3O.CH3O.Na/c1-21-14(20)10-6-4-9(5-7-10)13(19)16-17-8-2-3-11(17)12(15)18;1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;1-13-9(12)7-4-2-6(3-5-7)8(10)11;1-4-7(5-2)6-3;6-5(9)4-2-1-3-8(4)7;1-2;/h2-8H,1H3,(H2,15,18)(H,16,19);2-8H,1H3,(H,15,16,18);2-5H,1H3;4-6H2,1-3H3;1-3H,7H2,(H2,6,9);1H3;/q;;;;;-1;+1
InChIKeyMJYGHVLSBYKMFY-UHFFFAOYSA-N
MW1035.49 g/mol
LogP0.72
Rot. Bonds12

About sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (PubChem CID 159588562) has the molecular formula C49H56ClN10NaO12 and a molecular weight of 1035.49 g/mol. Its IUPAC name is sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.

Molecular Properties

Compound Namesodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
PubChem CID159588562
Molecular FormulaC49H56ClN10NaO12
Molecular Weight1035.49 g/mol
Exact Mass1034.37
IUPAC Namesodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESCCN(CC)CC.COC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.COC(=O)c1ccc(C(=O)Cl)cc1.COC(=O)c1ccc(C(=O)Nn2cccc2C(N)=O)cc1.C[O-].NC(=O)c1cccn1N.[Na+]
InChIInChI=1S/C14H13N3O4.C14H11N3O3.C9H7ClO3.C6H15N.C5H7N3O.CH3O.Na/c1-21-14(20)10-6-4-9(5-7-10)13(19)16-17-8-2-3-11(17)12(15)18;1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;1-13-9(12)7-4-2-6(3-5-7)8(10)11;1-4-7(5-2)6-3;6-5(9)4-2-1-3-8(4)7;1-2;/h2-8H,1H3,(H2,15,18)(H,16,19);2-8H,1H3,(H,15,16,18);2-5H,1H3;4-6H2,1-3H3;1-3H,7H2,(H2,6,9);1H3;/q;;;;;-1;+1
InChIKeyMJYGHVLSBYKMFY-UHFFFAOYSA-N
XLogP0.72
TPSA323.59 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.49
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate with MolForge

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Related Compounds

2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
CID 158214590
1-aminopyrrole-2-carboxamide;azane;N,N-diethylethanamine;1-[(4-methylbenzoyl)amino]pyrrole-2-carboxamide;4-methylbenzoyl chloride;2-(4-methylphenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 159189805
magnesium;carbanide;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate;oxolane;trichlorocerium;chloride
CID 160249183

Frequently Asked Questions

What is the IUPAC name of sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The IUPAC name of sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (CID 159588562) is sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.
What is the SMILES notation for sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The canonical SMILES for sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is CCN(CC)CC.COC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.COC(=O)c1ccc(C(=O)Cl)cc1.COC(=O)c1ccc(C(=O)Nn2cccc2C(N)=O)cc1.C[O-].NC(=O)c1cccn1N.[Na+].
What is the InChIKey of sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The InChIKey is MJYGHVLSBYKMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4.C14H11N3O3.C9H7ClO3.C6H15N.C5H7N3O.CH3O.Na/c1-21-14(20)10-6-4-9(5-7-10)13(19)16-17-8-2-3-11(17)12(15)18;1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;1-13-9(12)7-4-2-6(3-5-7)8(10)11;1-4-7(5-2)6-3;6-5(9)4-2-1-3-8(4)7;1-2;/h2-8H,1H3,(H2,15,18)(H,16,19);2-8H,1H3,(H,15,16,18);2-5H,1H3;4-6H2,1-3H3;1-3H,7H2,(H2,6,9);1H3;/q;;;;;-1;+1.
What are the key properties of sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate has a molecular weight of 1035.49 g/mol, XLogP of 0.72, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-aminopyrrole-2-carboxamide;N,N-diethylethanamine;methanolate;methyl 4-[(2-carbamoylpyrrol-1-yl)carbamoyl]benzoate;methyl 4-carbonochloridoylbenzoate;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is sourced from PubChem (CID 159588562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).