N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide

C23H21ClN4O2 — CID 170413053

IUPACN-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide
SMILESC=C(Cl)C(=C)C(=O)Nc1ccc(-c2nn(C)c(NC(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C23H21ClN4O2/c1-14(16(3)24)22(29)25-19-12-10-17(11-13-19)20-15(2)21(28(4)27-20)26-23(30)18-8-6-5-7-9-18/h5-13H,1,3H2,2,4H3,(H,25,29)(H,26,30)
InChIKeyOPVZWAJFBQCXOD-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.90
Rot. Bonds6

About N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide

N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide (PubChem CID 170413053) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide
PubChem CID170413053
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC NameN-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide
SMILESC=C(Cl)C(=C)C(=O)Nc1ccc(-c2nn(C)c(NC(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C23H21ClN4O2/c1-14(16(3)24)22(29)25-19-12-10-17(11-13-19)20-15(2)21(28(4)27-20)26-23(30)18-8-6-5-7-9-18/h5-13H,1,3H2,2,4H3,(H,25,29)(H,26,30)
InChIKeyOPVZWAJFBQCXOD-UHFFFAOYSA-N
XLogP4.90
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid
CID 59608695
methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170413534
N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide
CID 170413097
3-(difluoromethyl)-N-(1,4-dimethyl-3-phenylpyrazol-5-yl)-1-methylpyrazole-5-carboxamide
CID 134704073
S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate
CID 176898793
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
N-[4-(5-methyl-1H-imidazol-4-yl)phenyl]benzamide
CID 110735677
(4-benzamidophenyl)carbamic acid
CID 18543096
N-(4-methoxyphenyl)-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 1087197
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 2810235
N-[4-(5-methyl-4-phenyltriazol-1-yl)phenyl]benzamide
CID 13162137
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide?
The IUPAC name of N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide (CID 170413053) is N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide is C=C(Cl)C(=C)C(=O)Nc1ccc(-c2nn(C)c(NC(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide?
The InChIKey is OPVZWAJFBQCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-14(16(3)24)22(29)25-19-12-10-17(11-13-19)20-15(2)21(28(4)27-20)26-23(30)18-8-6-5-7-9-18/h5-13H,1,3H2,2,4H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide?
N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide has a molecular weight of 420.90 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide is sourced from PubChem (CID 170413053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).