dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate

C19H20F3N3O6 — CID 3757458

IUPACdimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C19H20F3N3O6/c1-29-15-5-4-11(6-14(15)19(20,21)22)18(28)24-12-9-23-25(10-12)13(7-16(26)30-2)8-17(27)31-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,28)
InChIKeyNBBCVZGFSPSWPA-UHFFFAOYSA-N
MW443.38 g/mol
LogP2.83
Rot. Bonds8

About dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate

dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate (PubChem CID 3757458) has the molecular formula C19H20F3N3O6 and a molecular weight of 443.38 g/mol. Its IUPAC name is dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
PubChem CID3757458
Molecular FormulaC19H20F3N3O6
Molecular Weight443.38 g/mol
Exact Mass443.13
IUPAC Namedimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
SMILESCOC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C19H20F3N3O6/c1-29-15-5-4-11(6-14(15)19(20,21)22)18(28)24-12-9-23-25(10-12)13(7-16(26)30-2)8-17(27)31-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,28)
InChIKeyNBBCVZGFSPSWPA-UHFFFAOYSA-N
XLogP2.83
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[4-[(4-methoxythiophene-3-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3848159
dimethyl 3-[4-[(6-chloropyridine-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3754878
dimethyl 3-[4-[[2-(difluoromethylsulfanyl)benzoyl]amino]pyrazol-1-yl]pentanedioate
CID 3862990
4-bromo-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)benzamide
CID 81448839
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
dimethyl 3-[4-[(5-bromo-1H-indole-2-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3868186
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 44871489
4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340733
N-(1-tert-butylpyrazol-4-yl)-3-methoxy-4-methylbenzamide
CID 86860510
methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 81422798
dimethyl 3-[4-[(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)amino]pyrazol-1-yl]pentanedioate
CID 3757459
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate?
The IUPAC name of dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate (CID 3757458) is dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate.
What is the SMILES notation for dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate?
The canonical SMILES for dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate is COC(=O)CC(CC(=O)OC)n1cc(NC(=O)c2ccc(OC)c(C(F)(F)F)c2)cn1.
What is the InChIKey of dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate?
The InChIKey is NBBCVZGFSPSWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O6/c1-29-15-5-4-11(6-14(15)19(20,21)22)18(28)24-12-9-23-25(10-12)13(7-16(26)30-2)8-17(27)31-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,28).
What are the key properties of dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate?
dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate has a molecular weight of 443.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrazol-1-yl]pentanedioate is sourced from PubChem (CID 3757458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).