N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

C23H23ClIN5O3 — CID 5431501

IUPACN-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESC/C(=N/NC(=O)c1nn(C)cc1I)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C23H23ClIN5O3/c1-13-10-17(24)8-9-20(13)33-15(3)22(31)26-18-7-5-6-16(11-18)14(2)27-28-23(32)21-19(25)12-30(4)29-21/h5-12,15H,1-4H3,(H,26,31)(H,28,32)/b27-14-/t15-/m1/s1
InChIKeyXRLIOLIYGNOZLZ-NODVXYSWSA-N
MW579.83 g/mol
LogP4.55
Rot. Bonds7

About N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 5431501) has the molecular formula C23H23ClIN5O3 and a molecular weight of 579.83 g/mol. Its IUPAC name is N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID5431501
Molecular FormulaC23H23ClIN5O3
Molecular Weight579.83 g/mol
Exact Mass579.05
IUPAC NameN-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESC/C(=N/NC(=O)c1nn(C)cc1I)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C23H23ClIN5O3/c1-13-10-17(24)8-9-20(13)33-15(3)22(31)26-18-7-5-6-16(11-18)14(2)27-28-23(32)21-19(25)12-30(4)29-21/h5-12,15H,1-4H3,(H,26,31)(H,28,32)/b27-14-/t15-/m1/s1
InChIKeyXRLIOLIYGNOZLZ-NODVXYSWSA-N
XLogP4.55
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.83
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 4113507
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
N-[1-(3-aminophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 4527145
(2R)-N-(3-bromophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1009322
N-[(Z)-1-(4-acetamidophenyl)ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 6341767
N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide
CID 17373926
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
2-(2,4-dichlorophenoxy)-N-[(Z)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide
CID 6265635
3-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]-N-cyclopropylbenzamide
CID 30126849
N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 28873113
N-(3-aminophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 43079181

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (CID 5431501) is N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is C/C(=N/NC(=O)c1nn(C)cc1I)c1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c1.
What is the InChIKey of N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is XRLIOLIYGNOZLZ-NODVXYSWSA-N. The full InChI is InChI=1S/C23H23ClIN5O3/c1-13-10-17(24)8-9-20(13)33-15(3)22(31)26-18-7-5-6-16(11-18)14(2)27-28-23(32)21-19(25)12-30(4)29-21/h5-12,15H,1-4H3,(H,26,31)(H,28,32)/b27-14-/t15-/m1/s1.
What are the key properties of N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 579.83 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 5431501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).