4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide

C22H22Cl2FN5O3 — CID 153455226

IUPAC4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)(C)C)c1-c1c(OCF)nn(-c2ncccc2Cl)c1C(N)=O
InChIInChI=1S/C22H22Cl2FN5O3/c1-11-8-12(23)9-13(20(32)28-22(2,3)4)15(11)16-17(18(26)31)30(29-21(16)33-10-25)19-14(24)6-5-7-27-19/h5-9H,10H2,1-4H3,(H2,26,31)(H,28,32)
InChIKeyJMEOWKHHMURNJK-UHFFFAOYSA-N
MW494.35 g/mol
LogP4.48
Rot. Bonds6

About 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide

4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide (PubChem CID 153455226) has the molecular formula C22H22Cl2FN5O3 and a molecular weight of 494.35 g/mol. Its IUPAC name is 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide
PubChem CID153455226
Molecular FormulaC22H22Cl2FN5O3
Molecular Weight494.35 g/mol
Exact Mass493.11
IUPAC Name4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)(C)C)c1-c1c(OCF)nn(-c2ncccc2Cl)c1C(N)=O
InChIInChI=1S/C22H22Cl2FN5O3/c1-11-8-12(23)9-13(20(32)28-22(2,3)4)15(11)16-17(18(26)31)30(29-21(16)33-10-25)19-14(24)6-5-7-27-19/h5-9H,10H2,1-4H3,(H2,26,31)(H,28,32)
InChIKeyJMEOWKHHMURNJK-UHFFFAOYSA-N
XLogP4.48
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide?
The IUPAC name of 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide (CID 153455226) is 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide?
The canonical SMILES for 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)(C)C)c1-c1c(OCF)nn(-c2ncccc2Cl)c1C(N)=O.
What is the InChIKey of 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide?
The InChIKey is JMEOWKHHMURNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O3/c1-11-8-12(23)9-13(20(32)28-22(2,3)4)15(11)16-17(18(26)31)30(29-21(16)33-10-25)19-14(24)6-5-7-27-19/h5-9H,10H2,1-4H3,(H2,26,31)(H,28,32).
What are the key properties of 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide?
4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide has a molecular weight of 494.35 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide is sourced from PubChem (CID 153455226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).