N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide

C18H17Cl2N5O — CID 9026527

IUPACN-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=N\NC(=O)c1ccc[nH]1
InChIInChI=1S/C18H17Cl2N5O/c1-11-13(9-22-23-18(26)17-7-4-8-21-17)12(2)25(24-11)10-14-15(19)5-3-6-16(14)20/h3-9,21H,10H2,1-2H3,(H,23,26)/b22-9-
InChIKeyLUGYBTKELIEPIY-AFPJDJCSSA-N
MW390.27 g/mol
LogP3.95
Rot. Bonds5

About N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide

N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 9026527) has the molecular formula C18H17Cl2N5O and a molecular weight of 390.27 g/mol. Its IUPAC name is N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID9026527
Molecular FormulaC18H17Cl2N5O
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC NameN-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=N\NC(=O)c1ccc[nH]1
InChIInChI=1S/C18H17Cl2N5O/c1-11-13(9-22-23-18(26)17-7-4-8-21-17)12(2)25(24-11)10-14-15(19)5-3-6-16(14)20/h3-9,21H,10H2,1-2H3,(H,23,26)/b22-9-
InChIKeyLUGYBTKELIEPIY-AFPJDJCSSA-N
XLogP3.95
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026544
[[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]urea
CID 2690830
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025931
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983018
N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013477
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-chlorobenzamide
CID 9174864
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 2113378
N'-[(Z)-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9120759
6-amino-1-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-methylpyridin-2-one
CID 45114468
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N',N'-dimethylprop-2-enehydrazide
CID 9092581
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176900
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide (CID 9026527) is N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=N\NC(=O)c1ccc[nH]1.
What is the InChIKey of N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is LUGYBTKELIEPIY-AFPJDJCSSA-N. The full InChI is InChI=1S/C18H17Cl2N5O/c1-11-13(9-22-23-18(26)17-7-4-8-21-17)12(2)25(24-11)10-14-15(19)5-3-6-16(14)20/h3-9,21H,10H2,1-2H3,(H,23,26)/b22-9-.
What are the key properties of N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide?
N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 390.27 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 9026527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).