methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate

C12H11FN4O3 — CID 64523068

IUPACmethyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cc(N)n[nH]2)c1
InChIInChI=1S/C12H11FN4O3/c1-20-12(19)6-2-3-7(13)8(4-6)15-11(18)9-5-10(14)17-16-9/h2-5H,1H3,(H,15,18)(H3,14,16,17)
InChIKeyPWFQXMHOPKLCNC-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.17
Rot. Bonds3

About methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate

methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate (PubChem CID 64523068) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate
PubChem CID64523068
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Namemethyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cc(N)n[nH]2)c1
InChIInChI=1S/C12H11FN4O3/c1-20-12(19)6-2-3-7(13)8(4-6)15-11(18)9-5-10(14)17-16-9/h2-5H,1H3,(H,15,18)(H3,14,16,17)
InChIKeyPWFQXMHOPKLCNC-UHFFFAOYSA-N
XLogP1.17
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate with MolForge

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Related Compounds

methyl 3-((5-acetyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl) amino)benzoate
CID 121365398
ethyl 3-[4-[(2,6-difluorobenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56665089
ethyl 3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56668304
ethyl 3-(4-acetamidophenyl)-1H-pyrazole-5-carboxylate
CID 56671784
ethyl 3-[4-(propanoylamino)phenyl]-1H-pyrazole-5-carboxylate
CID 56675194
ethyl 3-[4-[(4-fluorobenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56682077
methyl 4-[[5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate
CID 155753638
methyl 3-(1H-indazole-3-carbonylamino)benzoate
CID 110861626
methyl 3-{[(4-iodo-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 3584786
2-[(3-methyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 3-fluorobenzoate
CID 46860460
methyl 2,3-difluoro-5-[(5-propyl-1H-pyrazole-3-carbonyl)amino]benzoate
CID 72106792
methyl 3-chloro-2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate
CID 121587420

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate (CID 64523068) is methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)c2cc(N)n[nH]2)c1.
What is the InChIKey of methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate?
The InChIKey is PWFQXMHOPKLCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-20-12(19)6-2-3-7(13)8(4-6)15-11(18)9-5-10(14)17-16-9/h2-5H,1H3,(H,15,18)(H3,14,16,17).
What are the key properties of methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate?
methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate has a molecular weight of 278.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 64523068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).