5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide

C17H18ClN3O4 — CID 101086892

IUPAC5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)Nc1cccc2c1C(C)OC(=O)C2(C)O
InChIInChI=1S/C17H18ClN3O4/c1-8-12(14(18)21(4)20-8)15(22)19-11-7-5-6-10-13(11)9(2)25-16(23)17(10,3)24/h5-7,9,24H,1-4H3,(H,19,22)
InChIKeyBRJZONJUMSKNGQ-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.46
Rot. Bonds2

About 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide

5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 101086892) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide
PubChem CID101086892
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)Nc1cccc2c1C(C)OC(=O)C2(C)O
InChIInChI=1S/C17H18ClN3O4/c1-8-12(14(18)21(4)20-8)15(22)19-11-7-5-6-10-13(11)9(2)25-16(23)17(10,3)24/h5-7,9,24H,1-4H3,(H,19,22)
InChIKeyBRJZONJUMSKNGQ-UHFFFAOYSA-N
XLogP2.46
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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5-chloro-N-(4-methoxyphenyl)-1,3-dimethylpyrazole-4-carboxamide
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5-chloro-N-(3,5-dimethylphenyl)-1,3-dimethylpyrazole-4-carboxamide
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N-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-1-yl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
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N-[2-(4-chlorophenyl)-3-methylphenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
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N-(2,3-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17423389
3-chloro-5-(hydroxymethyl)-N-[1-(hydroxymethyl)-1,3-dimethyl-3H-2-benzofuran-4-yl]-1H-pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide (CID 101086892) is 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(Cl)c1C(=O)Nc1cccc2c1C(C)OC(=O)C2(C)O.
What is the InChIKey of 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is BRJZONJUMSKNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-8-12(14(18)21(4)20-8)15(22)19-11-7-5-6-10-13(11)9(2)25-16(23)17(10,3)24/h5-7,9,24H,1-4H3,(H,19,22).
What are the key properties of 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide?
5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 363.80 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-hydroxy-1,4-dimethyl-3-oxo-1H-isochromen-8-yl)-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 101086892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).