N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide

C13H13Cl2N3O2 — CID 82884303

IUPACN-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2/c1-6-11(7(2)18(3)17-6)13(20)16-8-4-9(14)12(19)10(15)5-8/h4-5,19H,1-3H3,(H,16,20)
InChIKeyNRCYQSDYMNSMLT-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.30
Rot. Bonds2

About N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 82884303) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID82884303
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC NameN-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2/c1-6-11(7(2)18(3)17-6)13(20)16-8-4-9(14)12(19)10(15)5-8/h4-5,19H,1-3H3,(H,16,20)
InChIKeyNRCYQSDYMNSMLT-UHFFFAOYSA-N
XLogP3.30
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
5-chloro-N-(3,5-dimethylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 18279655
1,3,5-trimethyl-N-(1-methylpyrazol-4-yl)pyrazole-4-carboxamide
CID 32607033
5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28548365
N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114293235
N-(4-hydroxy-2,5-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106834916
N-(4-ethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281528
N-(6-chloro-4-methyl-3-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 113263016
N-(3,4-dimethoxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 36763541
N-(5-chloropyrazin-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 107595749
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742269
2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
CID 107678888

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 82884303) is N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)Nc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is NRCYQSDYMNSMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-6-11(7(2)18(3)17-6)13(20)16-8-4-9(14)12(19)10(15)5-8/h4-5,19H,1-3H3,(H,16,20).
What are the key properties of N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 314.17 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 82884303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).