methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate

C24H21ClN4O4 — CID 170413534

IUPACmethyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
SMILESC=C(Cl)C(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3cccc(C(=O)OC)c3)n(C)n2)cc1
InChIInChI=1S/C24H21ClN4O4/c1-14(15(2)25)22(30)26-19-10-8-16(9-11-19)20-13-21(29(3)28-20)27-23(31)17-6-5-7-18(12-17)24(32)33-4/h5-13H,1-2H2,3-4H3,(H,26,30)(H,27,31)
InChIKeyXCJDWBCFUAVSKQ-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.37
Rot. Bonds7

About methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate

methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate (PubChem CID 170413534) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
PubChem CID170413534
Molecular FormulaC24H21ClN4O4
Molecular Weight464.91 g/mol
Exact Mass464.13
IUPAC Namemethyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
SMILESC=C(Cl)C(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3cccc(C(=O)OC)c3)n(C)n2)cc1
InChIInChI=1S/C24H21ClN4O4/c1-14(15(2)25)22(30)26-19-10-8-16(9-11-19)20-13-21(29(3)28-20)27-23(31)17-6-5-7-18(12-17)24(32)33-4/h5-13H,1-2H2,3-4H3,(H,26,30)(H,27,31)
InChIKeyXCJDWBCFUAVSKQ-UHFFFAOYSA-N
XLogP4.37
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide
CID 170413097
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide
CID 170412424
3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596437
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[3-[4-[[(E,2E)-4-cyano-2-ethylidenepent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596524
N-[4-[5-[(3-benzoylbenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-(propoxymethyl)benzamide
CID 176857965
methyl 3-[[4-(propanoylamino)phenyl]carbamoyl]benzoate
CID 17204969
tert-butyl N-[4-[5-[(4-methoxybenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamate
CID 170596502

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate (CID 170413534) is methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate is C=C(Cl)C(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3cccc(C(=O)OC)c3)n(C)n2)cc1.
What is the InChIKey of methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate?
The InChIKey is XCJDWBCFUAVSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c1-14(15(2)25)22(30)26-19-10-8-16(9-11-19)20-13-21(29(3)28-20)27-23(31)17-6-5-7-18(12-17)24(32)33-4/h5-13H,1-2H2,3-4H3,(H,26,30)(H,27,31).
What are the key properties of methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate?
methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate has a molecular weight of 464.91 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate is sourced from PubChem (CID 170413534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).