N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

C17H23ClFN3O — CID 71111526

IUPACN-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1C=CC(Cl)=CC1C(C)C(C)C
InChIInChI=1S/C17H23ClFN3O/c1-9(2)10(3)13-8-12(18)6-7-14(13)20-17(23)15-11(4)21-22(5)16(15)19/h6-10,13-14H,1-5H3,(H,20,23)
InChIKeyAQABQEIOXNIFRV-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.57
Rot. Bonds4

About N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 71111526) has the molecular formula C17H23ClFN3O and a molecular weight of 339.84 g/mol. Its IUPAC name is N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID71111526
Molecular FormulaC17H23ClFN3O
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC NameN-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)NC1C=CC(Cl)=CC1C(C)C(C)C
InChIInChI=1S/C17H23ClFN3O/c1-9(2)10(3)13-8-12(18)6-7-14(13)20-17(23)15-11(4)21-22(5)16(15)19/h6-10,13-14H,1-5H3,(H,20,23)
InChIKeyAQABQEIOXNIFRV-UHFFFAOYSA-N
XLogP3.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (CID 71111526) is N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)NC1C=CC(Cl)=CC1C(C)C(C)C.
What is the InChIKey of N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is AQABQEIOXNIFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O/c1-9(2)10(3)13-8-12(18)6-7-14(13)20-17(23)15-11(4)21-22(5)16(15)19/h6-10,13-14H,1-5H3,(H,20,23).
What are the key properties of N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 339.84 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 71111526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).