methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate

C13H13FN4O3 — CID 166226359

IUPACmethyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2cc(C)[nH]n2)ccc1F
InChIInChI=1S/C13H13FN4O3/c1-7-5-11(18-17-7)16-13(20)15-8-3-4-10(14)9(6-8)12(19)21-2/h3-6H,1-2H3,(H3,15,16,17,18,20)
InChIKeyRPDRQZZJZRZREX-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.29
Rot. Bonds3

About methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate

methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate (PubChem CID 166226359) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate
PubChem CID166226359
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Namemethyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2cc(C)[nH]n2)ccc1F
InChIInChI=1S/C13H13FN4O3/c1-7-5-11(18-17-7)16-13(20)15-8-3-4-10(14)9(6-8)12(19)21-2/h3-6H,1-2H3,(H3,15,16,17,18,20)
InChIKeyRPDRQZZJZRZREX-UHFFFAOYSA-N
XLogP2.29
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 55262140
1-(3-acetylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 63818723
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
methyl 5-[(2-chloro-2-fluoroacetyl)amino]-2-fluorobenzoate
CID 166427679
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
methyl 2-fluoro-5-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 32709892
1-(5-ethyl-1H-pyrazol-3-yl)-3-(4-methylphenyl)urea
CID 104620407
methyl 2-fluoro-5-(piperidine-4-carbonylamino)benzoate
CID 43707540
1-(5-methyl-1H-pyrazol-3-yl)-3-(2-phenylpyrimidin-5-yl)urea
CID 99835736
(5-methyl-1H-pyrazol-3-yl)carbamic acid
CID 23091960
methyl 2-[(3,4-difluorophenyl)carbamoylamino]benzoate
CID 108992340

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate (CID 166226359) is methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate is COC(=O)c1cc(NC(=O)Nc2cc(C)[nH]n2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate?
The InChIKey is RPDRQZZJZRZREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-7-5-11(18-17-7)16-13(20)15-8-3-4-10(14)9(6-8)12(19)21-2/h3-6H,1-2H3,(H3,15,16,17,18,20).
What are the key properties of methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate?
methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate has a molecular weight of 292.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(5-methyl-1H-pyrazol-3-yl)carbamoylamino]benzoate is sourced from PubChem (CID 166226359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).