methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate

C14H12ClF2N3O3 — CID 95748394

IUPACmethyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H12ClF2N3O3/c1-6-11(12(14(22)23-3)19-20(6)2)18-13(21)7-4-9(16)10(17)5-8(7)15/h4-5H,1-3H3,(H,18,21)
InChIKeyPNTKTPNNBIXLLD-UHFFFAOYSA-N
MW343.72 g/mol
LogP2.70
Rot. Bonds3

About methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate

methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 95748394) has the molecular formula C14H12ClF2N3O3 and a molecular weight of 343.72 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
PubChem CID95748394
Molecular FormulaC14H12ClF2N3O3
Molecular Weight343.72 g/mol
Exact Mass343.05
IUPAC Namemethyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H12ClF2N3O3/c1-6-11(12(14(22)23-3)19-20(6)2)18-13(21)7-4-9(16)10(17)5-8(7)15/h4-5H,1-3H3,(H,18,21)
InChIKeyPNTKTPNNBIXLLD-UHFFFAOYSA-N
XLogP2.70
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2,4-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748401
methyl 1,5-dimethyl-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748248
methyl 4-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748175
methyl 1,5-dimethyl-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxylate
CID 95748149
2-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4,5-difluorobenzamide
CID 51334457
methyl 4-[[5-(cyclopropanecarbonylamino)-1-methylpyrazole-3-carbonyl]amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748286
4-chloro-1,5-dimethyl-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19266677
methyl 1,5-dimethyl-4-[(5-methylthiadiazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 95748327
methyl 4-[(4-cyanobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748376
methyl 1,5-dimethyl-4-(propanoylamino)pyrazole-3-carboxylate
CID 95748425
2-chloro-N-(2,6-diethylphenyl)-4,5-difluorobenzamide
CID 1252541
5-amino-2-chloro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 61110943

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate (CID 95748394) is methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is PNTKTPNNBIXLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O3/c1-6-11(12(14(22)23-3)19-20(6)2)18-13(21)7-4-9(16)10(17)5-8(7)15/h4-5H,1-3H3,(H,18,21).
What are the key properties of methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate?
methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 343.72 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4,5-difluorobenzoyl)amino]-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 95748394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).