N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide

C18H15Cl2IN5O2+ — CID 163518143

IUPACN-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NN)c1NC(=O)c1cc(I)cn1-c1[nH+]cccc1Cl
InChIInChI=1S/C18H14Cl2IN5O2/c1-9-5-10(19)6-12(17(27)25-22)15(9)24-18(28)14-7-11(21)8-26(14)16-13(20)3-2-4-23-16/h2-8H,22H2,1H3,(H,24,28)(H,25,27)/p+1
InChIKeyDINCSMXZJUUDKN-UHFFFAOYSA-O
MW531.16 g/mol
LogP3.37
Rot. Bonds4

About N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide

N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide (PubChem CID 163518143) has the molecular formula C18H15Cl2IN5O2+ and a molecular weight of 531.16 g/mol. Its IUPAC name is N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide
PubChem CID163518143
Molecular FormulaC18H15Cl2IN5O2+
Molecular Weight531.16 g/mol
Exact Mass529.96
IUPAC NameN-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NN)c1NC(=O)c1cc(I)cn1-c1[nH+]cccc1Cl
InChIInChI=1S/C18H14Cl2IN5O2/c1-9-5-10(19)6-12(17(27)25-22)15(9)24-18(28)14-7-11(21)8-26(14)16-13(20)3-2-4-23-16/h2-8H,22H2,1H3,(H,24,28)(H,25,27)/p+1
InChIKeyDINCSMXZJUUDKN-UHFFFAOYSA-O
XLogP3.37
TPSA103.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.16
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carboxamide;ethane
CID 143438822
N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(2,6-dichlorophenyl)pyrrole-3-carboxamide
CID 66855812
N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 66854239
methyl N-[[5-chloro-2-[[4-chloro-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]carbamate
CID 59286838
ethane;methyl N-[[5-chloro-2-[[1-(3-chloro-2-pyridinyl)-4-methylpyrrole-2-carbonyl]amino]-3-methylbenzoyl]amino]-N-methoxycarbonylcarbamate
CID 143476046
3,5-dichloro-2-(methylamino)benzohydrazide
CID 43828814
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380
5-chloro-N-[4-chloro-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrrole-2-carboxamide
CID 58202359
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507391
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
4-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-ethylpyrrole-2-carboxamide
CID 170206423
5-N-[4-chloro-2-(methoxycarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 50907759

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide?
The IUPAC name of N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide (CID 163518143) is N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide is Cc1cc(Cl)cc(C(=O)NN)c1NC(=O)c1cc(I)cn1-c1[nH+]cccc1Cl.
What is the InChIKey of N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide?
The InChIKey is DINCSMXZJUUDKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14Cl2IN5O2/c1-9-5-10(19)6-12(17(27)25-22)15(9)24-18(28)14-7-11(21)8-26(14)16-13(20)3-2-4-23-16/h2-8H,22H2,1H3,(H,24,28)(H,25,27)/p+1.
What are the key properties of N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide?
N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide has a molecular weight of 531.16 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(hydrazinecarbonyl)-6-methylphenyl]-1-(3-chloropyridin-1-ium-2-yl)-4-iodopyrrole-2-carboxamide is sourced from PubChem (CID 163518143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).