N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide

C19H16ClN5O3 — CID 2336152

IUPACN-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide
SMILESCc1cc(C=NNC(=O)c2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN5O3/c1-12-9-14(13(2)24(12)16-5-3-15(20)4-6-16)10-22-23-19(26)18-8-7-17(11-21-18)25(27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyGBTLYDPEJNEWOP-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.81
Rot. Bonds5

About N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide

N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide (PubChem CID 2336152) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide
PubChem CID2336152
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC NameN-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide
SMILESCc1cc(C=NNC(=O)c2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN5O3/c1-12-9-14(13(2)24(12)16-5-3-15(20)4-6-16)10-22-23-19(26)18-8-7-17(11-21-18)25(27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyGBTLYDPEJNEWOP-UHFFFAOYSA-N
XLogP3.81
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
4-[2,5-dimethyl-3-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7371471
4-chloro-N-[(Z)-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 126197864
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94837222
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide (CID 2336152) is N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide is Cc1cc(C=NNC(=O)c2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide?
The InChIKey is GBTLYDPEJNEWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-12-9-14(13(2)24(12)16-5-3-15(20)4-6-16)10-22-23-19(26)18-8-7-17(11-21-18)25(27)28/h3-11H,1-2H3,(H,23,26).
What are the key properties of N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide?
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide has a molecular weight of 397.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitropyridine-2-carboxamide is sourced from PubChem (CID 2336152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).