3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide

C16H18ClN3O3 — CID 101086899

IUPAC3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]nc(Cl)c1C(=O)Nc1ccc(O)c2c1C(C)OC2(C)C
InChIInChI=1S/C16H18ClN3O3/c1-7-11(14(17)20-19-7)15(22)18-9-5-6-10(21)13-12(9)8(2)23-16(13,3)4/h5-6,8,21H,1-4H3,(H,18,22)(H,19,20)
InChIKeyWDXVVJHHEWKDPM-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.66
Rot. Bonds2

About 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide

3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 101086899) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID101086899
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]nc(Cl)c1C(=O)Nc1ccc(O)c2c1C(C)OC2(C)C
InChIInChI=1S/C16H18ClN3O3/c1-7-11(14(17)20-19-7)15(22)18-9-5-6-10(21)13-12(9)8(2)23-16(13,3)4/h5-6,8,21H,1-4H3,(H,18,22)(H,19,20)
InChIKeyWDXVVJHHEWKDPM-UHFFFAOYSA-N
XLogP3.66
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide (CID 101086899) is 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]nc(Cl)c1C(=O)Nc1ccc(O)c2c1C(C)OC2(C)C.
What is the InChIKey of 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is WDXVVJHHEWKDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-7-11(14(17)20-19-7)15(22)18-9-5-6-10(21)13-12(9)8(2)23-16(13,3)4/h5-6,8,21H,1-4H3,(H,18,22)(H,19,20).
What are the key properties of 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide?
3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 335.79 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(7-hydroxy-1,1,3-trimethyl-3H-2-benzofuran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 101086899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).