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

C45H56ClN11O5 — CID 159189805

IUPAC1-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
SMILESCCN(CC)CC.Cc1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)Nn2cccc2C(N)=O)cc1.N.NC(=O)c1cccn1N
InChIInChI=1S/C13H13N3O2.C13H11N3O.C8H7ClO.C6H15N.C5H7N3O.H3N/c1-9-4-6-10(7-5-9)13(18)15-16-8-2-3-11(16)12(14)17;1-9-4-6-10(7-5-9)12-14-13(17)11-3-2-8-16(11)15-12;1-6-2-4-7(5-3-6)8(9)10;1-4-7(5-2)6-3;6-5(9)4-2-1-3-8(4)7;/h2-8H,1H3,(H2,14,17)(H,15,18);2-8H,1H3,(H,14,15,17);2-5H,1H3;4-6H2,1-3H3;1-3H,7H2,(H2,6,9);1H3
InChIKeySCACDNVZKQVYAL-UHFFFAOYSA-N
MW866.47 g/mol
LogP6.46
Rot. Bonds9

About 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

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 (PubChem CID 159189805) has the molecular formula C45H56ClN11O5 and a molecular weight of 866.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159189805
Molecular FormulaC45H56ClN11O5
Molecular Weight866.47 g/mol
Exact Mass865.42
IUPAC Name1-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
SMILESCCN(CC)CC.Cc1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)Nn2cccc2C(N)=O)cc1.N.NC(=O)c1cccn1N
InChIInChI=1S/C13H13N3O2.C13H11N3O.C8H7ClO.C6H15N.C5H7N3O.H3N/c1-9-4-6-10(7-5-9)13(18)15-16-8-2-3-11(16)12(14)17;1-9-4-6-10(7-5-9)12-14-13(17)11-3-2-8-16(11)15-12;1-6-2-4-7(5-3-6)8(9)10;1-4-7(5-2)6-3;6-5(9)4-2-1-3-8(4)7;/h2-8H,1H3,(H2,14,17)(H,15,18);2-8H,1H3,(H,14,15,17);2-5H,1H3;4-6H2,1-3H3;1-3H,7H2,(H2,6,9);1H3
InChIKeySCACDNVZKQVYAL-UHFFFAOYSA-N
XLogP6.46
TPSA256.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500866.47
LogP ≤ 56.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(+/-)-N-[1-(3-Benzyl-4-oxo-3,4-dihydro-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-propyl]-N-cyclohexyl-4-methyl-benzamide
CID 22180038
N-benzyl-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 22180053
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
3-Benzyl-2-[1-(benzylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;3-benzyl-2-[1-(dibenzylamino)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 161705073
6-[2-chloro-3-[2-chloro-3-[2-methyl-4-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methyl-3-[[(2S)-5-methylidenepyrrolidin-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169658164
6-[2-chloro-3-[2-chloro-3-[2-methyl-4-oxo-3-[[(2S)-5-oxopyrrolidin-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methyl-3-[[(2S)-5-oxopyrrolidin-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169658187
6-[2-Chloro-3-[2-chloro-3-[2-methyl-4-oxo-3-[(5-oxopyrrolidin-2-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methyl-3-[(5-oxopyrrolidin-2-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169658189
6-[2-chloro-3-[2-chloro-3-[4-oxo-2-[[(2S)-pyrrolidin-2-yl]methyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-[[(2S)-pyrrolidin-2-yl]methyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169658273
6-[2-chloro-3-[2-chloro-3-[3-methyl-4-oxo-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-3-methyl-2-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169658309
N-[2-[2-[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]ethyl-methylamino]ethyl]formamide
CID 169658494
N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-ethylbenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 22115047
N-(3-amino-3-iminopropyl)-4-[[4-[[4-[(2-chloroethylamino)-(4-methylbenzoyl)amino]-1-ethylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 22115053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CC.Cc1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)Nn2cccc2C(N)=O)cc1.N.NC(=O)c1cccn1N.
What is the InChIKey of 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?
The InChIKey is SCACDNVZKQVYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C13H11N3O.C8H7ClO.C6H15N.C5H7N3O.H3N/c1-9-4-6-10(7-5-9)13(18)15-16-8-2-3-11(16)12(14)17;1-9-4-6-10(7-5-9)12-14-13(17)11-3-2-8-16(11)15-12;1-6-2-4-7(5-3-6)8(9)10;1-4-7(5-2)6-3;6-5(9)4-2-1-3-8(4)7;/h2-8H,1H3,(H2,14,17)(H,15,18);2-8H,1H3,(H,14,15,17);2-5H,1H3;4-6H2,1-3H3;1-3H,7H2,(H2,6,9);1H3.
What are the key properties of 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?
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 has a molecular weight of 866.47 g/mol, XLogP of 6.46, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159189805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).