N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide

C22H18ClFN4O2 — CID 170413097

IUPACN-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide
SMILESC=C(Cl)C(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3F)n(C)n2)cc1
InChIInChI=1S/C22H18ClFN4O2/c1-13(14(2)23)21(29)25-16-10-8-15(9-11-16)19-12-20(28(3)27-19)26-22(30)17-6-4-5-7-18(17)24/h4-12H,1-2H2,3H3,(H,25,29)(H,26,30)
InChIKeyORLGKXAMBXSRPX-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.73
Rot. Bonds6

About N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide

N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide (PubChem CID 170413097) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide
PubChem CID170413097
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC NameN-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide
SMILESC=C(Cl)C(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3F)n(C)n2)cc1
InChIInChI=1S/C22H18ClFN4O2/c1-13(14(2)23)21(29)25-16-10-8-15(9-11-16)19-12-20(28(3)27-19)26-22(30)17-6-4-5-7-18(17)24/h4-12H,1-2H2,3H3,(H,25,29)(H,26,30)
InChIKeyORLGKXAMBXSRPX-UHFFFAOYSA-N
XLogP4.73
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.73
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

N-[3-(4-aminophenyl)-1-methylpyrazol-5-yl]-2-fluorobenzamide
CID 170346210
methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170413534
2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide
CID 170412424
2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-methylpyridine-3-carboxamide
CID 170346149
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 21105221
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
2-fluoro-N-[5-(1-methyl-3-phenylpyrazol-5-yl)-2-pyridinyl]benzamide
CID 58487519
2-fluoro-N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)benzamide
CID 134796816
N-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17234016
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
CID 170596382

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide (CID 170413097) is N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide is C=C(Cl)C(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3F)n(C)n2)cc1.
What is the InChIKey of N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide?
The InChIKey is ORLGKXAMBXSRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-13(14(2)23)21(29)25-16-10-8-15(9-11-16)19-12-20(28(3)27-19)26-22(30)17-6-4-5-7-18(17)24/h4-12H,1-2H2,3H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide?
N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide has a molecular weight of 424.86 g/mol, XLogP of 4.73, 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-methylpyrazol-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 170413097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).