1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide

C17H20Cl2FN3O — CID 112834271

IUPAC1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)nn1C(C)(C)C
InChIInChI=1S/C17H20Cl2FN3O/c1-9-6-15(22-23(9)17(3,4)5)16(24)21-10(2)11-7-14(20)13(19)8-12(11)18/h6-8,10H,1-5H3,(H,21,24)
InChIKeyBQYHXWRJRWUADG-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.88
Rot. Bonds3

About 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide

1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide (PubChem CID 112834271) has the molecular formula C17H20Cl2FN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide
PubChem CID112834271
Molecular FormulaC17H20Cl2FN3O
Molecular Weight372.27 g/mol
Exact Mass371.10
IUPAC Name1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)nn1C(C)(C)C
InChIInChI=1S/C17H20Cl2FN3O/c1-9-6-15(22-23(9)17(3,4)5)16(24)21-10(2)11-7-14(20)13(19)8-12(11)18/h6-8,10H,1-5H3,(H,21,24)
InChIKeyBQYHXWRJRWUADG-UHFFFAOYSA-N
XLogP4.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 51150886
1-tert-butyl-5-methyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pyrazole-3-carboxamide
CID 154760488
1-tert-butyl-5-methyl-N-(1-methylsulfinylpropan-2-yl)pyrazole-3-carboxamide
CID 75454846
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylfuran-2-carboxamide
CID 112764235
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
CID 146135575
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
CID 112844831
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 55738906
1-tert-butyl-5-methyl-N-[2-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 120828611
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 112764288
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
CID 51150883
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-1-tert-butyl-5-methylpyrazole-3-carboxamide
CID 94035417

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide (CID 112834271) is 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is BQYHXWRJRWUADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2FN3O/c1-9-6-15(22-23(9)17(3,4)5)16(24)21-10(2)11-7-14(20)13(19)8-12(11)18/h6-8,10H,1-5H3,(H,21,24).
What are the key properties of 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide?
1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 372.27 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 112834271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).