2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid

C13H13FN4O3 — CID 102806561

IUPAC2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid
SMILESCc1nn(C)cc1NC(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H13FN4O3/c1-7-10(6-18(2)17-7)15-13(21)16-11-8(12(19)20)4-3-5-9(11)14/h3-6H,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyDSPCKBVGENXFDU-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.21
Rot. Bonds3

About 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid

2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid (PubChem CID 102806561) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid
PubChem CID102806561
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid
SMILESCc1nn(C)cc1NC(=O)Nc1c(F)cccc1C(=O)O
InChIInChI=1S/C13H13FN4O3/c1-7-10(6-18(2)17-7)15-13(21)16-11-8(12(19)20)4-3-5-9(11)14/h3-6H,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyDSPCKBVGENXFDU-UHFFFAOYSA-N
XLogP2.21
TPSA96.25 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 ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzamide
CID 39854004
2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 102806241
1-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)urea
CID 2811435
3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 174993837
(2,3-difluorophenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802768
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
N-(2-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285304
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-(2-fluorophenyl)acetamide
CID 102805391
N-(1,3-dimethylpyrazol-4-yl)-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 134709973
2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429481
2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide
CID 103733966
1-(1,3-dimethylpyrazol-4-yl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 102807086

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid (CID 102806561) is 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid is Cc1nn(C)cc1NC(=O)Nc1c(F)cccc1C(=O)O.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid?
The InChIKey is DSPCKBVGENXFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-7-10(6-18(2)17-7)15-13(21)16-11-8(12(19)20)4-3-5-9(11)14/h3-6H,1-2H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid?
2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid has a molecular weight of 292.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 102806561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).