3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

C22H21ClN6O5 — CID 6859512

IUPAC3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCOc1nn([C@@H](C)C(=O)N/N=C(/C)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21ClN6O5/c1-13(25-26-20(30)14(2)28-12-19(29(32)33)22(27-28)34-3)15-7-9-18(10-8-15)24-21(31)16-5-4-6-17(23)11-16/h4-12,14H,1-3H3,(H,24,31)(H,26,30)/b25-13-/t14-/m0/s1
InChIKeyMLQBAFISQNDRSE-IDFPFIHXSA-N
MW484.90 g/mol
LogP3.81
Rot. Bonds8

About 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide

3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 6859512) has the molecular formula C22H21ClN6O5 and a molecular weight of 484.90 g/mol. Its IUPAC name is 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID6859512
Molecular FormulaC22H21ClN6O5
Molecular Weight484.90 g/mol
Exact Mass484.13
IUPAC Name3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCOc1nn([C@@H](C)C(=O)N/N=C(/C)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21ClN6O5/c1-13(25-26-20(30)14(2)28-12-19(29(32)33)22(27-28)34-3)15-7-9-18(10-8-15)24-21(31)16-5-4-6-17(23)11-16/h4-12,14H,1-3H3,(H,24,31)(H,26,30)/b25-13-/t14-/m0/s1
InChIKeyMLQBAFISQNDRSE-IDFPFIHXSA-N
XLogP3.81
TPSA140.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 3621594
(2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 40738270
N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528150
N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 4113351
3-[(3-chlorobenzoyl)amino]-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 86809585
N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19528369
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528373
(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 1028331
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 841151
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 6859512) is 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is COc1nn([C@@H](C)C(=O)N/N=C(/C)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is MLQBAFISQNDRSE-IDFPFIHXSA-N. The full InChI is InChI=1S/C22H21ClN6O5/c1-13(25-26-20(30)14(2)28-12-19(29(32)33)22(27-28)34-3)15-7-9-18(10-8-15)24-21(31)16-5-4-6-17(23)11-16/h4-12,14H,1-3H3,(H,24,31)(H,26,30)/b25-13-/t14-/m0/s1.
What are the key properties of 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide?
3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 484.90 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 6859512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).