methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate

C13H11ClFN3O3 — CID 81422798

IUPACmethyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C13H11ClFN3O3/c1-21-12(19)7-18-6-9(5-16-18)17-13(20)8-2-3-11(15)10(14)4-8/h2-6H,7H2,1H3,(H,17,20)
InChIKeyLQZBSUYAURAULH-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.10
Rot. Bonds4

About methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate

methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate (PubChem CID 81422798) has the molecular formula C13H11ClFN3O3 and a molecular weight of 311.70 g/mol. Its IUPAC name is methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
PubChem CID81422798
Molecular FormulaC13H11ClFN3O3
Molecular Weight311.70 g/mol
Exact Mass311.05
IUPAC Namemethyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C13H11ClFN3O3/c1-21-12(19)7-18-6-9(5-16-18)17-13(20)8-2-3-11(15)10(14)4-8/h2-6H,7H2,1H3,(H,17,20)
InChIKeyLQZBSUYAURAULH-UHFFFAOYSA-N
XLogP2.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(3,4-dihydroxybenzoyl)amino]pyrazol-1-yl]acetate
CID 103956596
methyl 2-[4-[(3-hydroxy-4-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 61018238
methyl 2-[4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]pyrazol-1-yl]acetate
CID 61018368
4-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411114
methyl 2-[4-[(3-chloro-2-methylbenzoyl)amino]pyrazol-1-yl]acetate
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3-bromo-4-fluoro-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 103706946
3-chloro-N-(1-ethylpyrazol-4-yl)-4-hydroxybenzamide
CID 43429927
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 1244331
3,4-dichloro-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]benzamide
CID 49088730
N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3,4-difluorobenzamide
CID 49092977
4-[4-[(3,4-dichlorobenzoyl)amino]pyrazol-1-yl]butanoic acid
CID 4919605
methyl 2-[4-[(2-methoxypyridine-3-carbonyl)amino]pyrazol-1-yl]acetate
CID 61017726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate (CID 81422798) is methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate is COC(=O)Cn1cc(NC(=O)c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate?
The InChIKey is LQZBSUYAURAULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O3/c1-21-12(19)7-18-6-9(5-16-18)17-13(20)8-2-3-11(15)10(14)4-8/h2-6H,7H2,1H3,(H,17,20).
What are the key properties of methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate?
methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate has a molecular weight of 311.70 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 81422798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).