3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide

C17H22ClN3O2 — CID 154932711

IUPAC3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide
SMILESCC1NN(C)C(Cl)=C1C(=O)Nc1cccc2c1C(C)OC2(C)C
InChIInChI=1S/C17H22ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-10,20H,1-5H3,(H,19,22)
InChIKeyFTKDVTVSNMVTLG-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.24
Rot. Bonds2

About 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide

3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide (PubChem CID 154932711) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide
PubChem CID154932711
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide
SMILESCC1NN(C)C(Cl)=C1C(=O)Nc1cccc2c1C(C)OC2(C)C
InChIInChI=1S/C17H22ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-10,20H,1-5H3,(H,19,22)
InChIKeyFTKDVTVSNMVTLG-UHFFFAOYSA-N
XLogP3.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1,3,3,5-tetramethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazolidine-4-carboxamide
CID 130181039
3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide
CID 101086894
5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide
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3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 101086899
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CID 22883510
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CID 67894191
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CID 141375746
N-(2,3-dichlorophenyl)-1-methyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 134147879
3-methyl-N-(1,1,3-trimethyl-2,3-dihydroinden-4-yl)thiophene-2-carboxamide
CID 14054115
(4R)-4-(4-chlorophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1068666
N-(2,3-dichlorophenyl)-1-methylpyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide?
The IUPAC name of 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide (CID 154932711) is 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide.
What is the SMILES notation for 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide?
The canonical SMILES for 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide is CC1NN(C)C(Cl)=C1C(=O)Nc1cccc2c1C(C)OC2(C)C.
What is the InChIKey of 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide?
The InChIKey is FTKDVTVSNMVTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-10,20H,1-5H3,(H,19,22).
What are the key properties of 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide?
3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide has a molecular weight of 335.84 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)-1,5-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 154932711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).