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

C22H24Cl2FN5O3 — CID 153408574

IUPAC2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide
SMILESCc1cccc(C(=O)NC(C)(C)C)c1N1C(OCF)C(Cl)=C(C(N)=O)N1c1ncccc1Cl
InChIInChI=1S/C22H24Cl2FN5O3/c1-12-7-5-8-13(20(32)28-22(2,3)4)16(12)30-21(33-11-25)15(24)17(18(26)31)29(30)19-14(23)9-6-10-27-19/h5-10,21H,11H2,1-4H3,(H2,26,31)(H,28,32)
InChIKeyZHGYIRAYADYFBZ-UHFFFAOYSA-N
MW496.37 g/mol
LogP4.02
Rot. Bonds6

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

2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide (PubChem CID 153408574) has the molecular formula C22H24Cl2FN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide
PubChem CID153408574
Molecular FormulaC22H24Cl2FN5O3
Molecular Weight496.37 g/mol
Exact Mass495.12
IUPAC Name2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide
SMILESCc1cccc(C(=O)NC(C)(C)C)c1N1C(OCF)C(Cl)=C(C(N)=O)N1c1ncccc1Cl
InChIInChI=1S/C22H24Cl2FN5O3/c1-12-7-5-8-13(20(32)28-22(2,3)4)16(12)30-21(33-11-25)15(24)17(18(26)31)29(30)19-14(23)9-6-10-27-19/h5-10,21H,11H2,1-4H3,(H2,26,31)(H,28,32)
InChIKeyZHGYIRAYADYFBZ-UHFFFAOYSA-N
XLogP4.02
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazole-5-carboxamide
CID 153455226
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 56599517
N-tert-butyl-2,3-dichlorobenzamide
CID 60643074
ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907334
cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate
CID 58047941
N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 59530332
2-amino-N-tert-butylpyridine-3-carboxamide
CID 59768561
N-tert-butyl-2-fluoropyridine-3-carboxamide
CID 83405548
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
4-(2-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 86606804
N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide
CID 159745684
N-tert-butyl-4-(3-chloro-2-pyridinyl)-2-fluorobenzamide
CID 11381243

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide?
The IUPAC name of 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide (CID 153408574) is 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide.
What is the SMILES notation for 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide?
The canonical SMILES for 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide is Cc1cccc(C(=O)NC(C)(C)C)c1N1C(OCF)C(Cl)=C(C(N)=O)N1c1ncccc1Cl.
What is the InChIKey of 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide?
The InChIKey is ZHGYIRAYADYFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN5O3/c1-12-7-5-8-13(20(32)28-22(2,3)4)16(12)30-21(33-11-25)15(24)17(18(26)31)29(30)19-14(23)9-6-10-27-19/h5-10,21H,11H2,1-4H3,(H2,26,31)(H,28,32).
What are the key properties of 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide?
2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide has a molecular weight of 496.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylcarbamoyl)-6-methylphenyl]-4-chloro-1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)-3H-pyrazole-5-carboxamide is sourced from PubChem (CID 153408574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).