methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate

C14H10F5N3O3 — CID 95749126

IUPACmethyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)nn1C
InChIInChI=1S/C14H10F5N3O3/c1-4-11(12(14(24)25-3)22(2)21-4)20-13(23)5-6(15)8(17)10(19)9(18)7(5)16/h1-3H3,(H,20,23)
InChIKeyJWMSYBWTAVHNNA-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.46
Rot. Bonds3

About methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate

methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate (PubChem CID 95749126) has the molecular formula C14H10F5N3O3 and a molecular weight of 363.24 g/mol. Its IUPAC name is methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
PubChem CID95749126
Molecular FormulaC14H10F5N3O3
Molecular Weight363.24 g/mol
Exact Mass363.06
IUPAC Namemethyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)nn1C
InChIInChI=1S/C14H10F5N3O3/c1-4-11(12(14(24)25-3)22(2)21-4)20-13(23)5-6(15)8(17)10(19)9(18)7(5)16/h1-3H3,(H,20,23)
InChIKeyJWMSYBWTAVHNNA-UHFFFAOYSA-N
XLogP2.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749063
methyl 4-[(3-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749076
methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749097
methyl 4-[(2-iodobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749120
methyl 4-[(1-ethylpyrazole-3-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748815
methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
methyl 4-(1,2,4-benzotriazine-3-carbonylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95748937
methyl 4-[(5-chloro-2-methoxybenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749032
methyl 4-iodo-1,3-dimethylpyrazole-5-carboxylate
CID 130141047
methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate
CID 110280782
methyl 4-(3-cyclopentylpropanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749047
methyl 4-[(6-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748913

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate (CID 95749126) is methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)nn1C.
What is the InChIKey of methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate?
The InChIKey is JWMSYBWTAVHNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O3/c1-4-11(12(14(24)25-3)22(2)21-4)20-13(23)5-6(15)8(17)10(19)9(18)7(5)16/h1-3H3,(H,20,23).
What are the key properties of methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate?
methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate has a molecular weight of 363.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate is sourced from PubChem (CID 95749126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).