methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate

C12H10FN3O3 — CID 4227573

IUPACmethyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccc(F)cc2)nc1N
InChIInChI=1S/C12H10FN3O3/c1-19-12(18)9-6-16(15-10(9)14)11(17)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,15)
InChIKeyLFFZQACYSNSRSI-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.08
Rot. Bonds2

About methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate

methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate (PubChem CID 4227573) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
PubChem CID4227573
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Namemethyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccc(F)cc2)nc1N
InChIInChI=1S/C12H10FN3O3/c1-19-12(18)9-6-16(15-10(9)14)11(17)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,15)
InChIKeyLFFZQACYSNSRSI-UHFFFAOYSA-N
XLogP1.08
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-(4-methylbenzyl)-1H-pyrazole-4-carboxylate
CID 937102
ethyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate
CID 785810
methyl 5-amino-1-(2-bromobenzoyl)-1H-pyrazole-4-carboxylate
CID 3449798
Ethyl 5-amino-1-benzoylpyrazole-4-carboxylate
CID 801218
methyl 3-amino-1-(2-fluorobenzoyl)-1H-pyrazole-4-carboxylate
CID 3237934
Ethyl 3-azido-1-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxylate
CID 170459300
Ethyl 5-amino-1-(2-chlorobenzoyl)pyrazole-4-carboxylate
CID 2117492
2-Benzyl-6-methylpyrazolo[3,4-d][1,3]oxazin-4(2H)-one
CID 371133
Ethyl 5-amino-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 2814970
ethyl 1-(2,2,2-trifluoroethyl)-5-{[3-(trifluoromethyl)benzoyl]amino}-1H-pyrazole-4-carboxylate
CID 56697523
(3-Amino-1-methylpyrazol-4-yl)-[1-(2-fluorobenzoyl)piperidin-4-yl]methanone
CID 92566784
Ethyl 5-{[(4-bromo-2-fluorophenyl)carbonyl]amino}-1-methyl-1H-pyrazole-4-carboxylate
CID 68110014

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate (CID 4227573) is methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate is COC(=O)c1cn(C(=O)c2ccc(F)cc2)nc1N.
What is the InChIKey of methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate?
The InChIKey is LFFZQACYSNSRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c1-19-12(18)9-6-16(15-10(9)14)11(17)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,15).
What are the key properties of methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate?
methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate has a molecular weight of 263.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 4227573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).