2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid

C12H11FN4O3 — CID 107795953

IUPAC2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid
SMILESCn1cc(NC(=O)Nc2ccc(C(=O)O)c(F)c2)cn1
InChIInChI=1S/C12H11FN4O3/c1-17-6-8(5-14-17)16-12(20)15-7-2-3-9(11(18)19)10(13)4-7/h2-6H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyNQIJBNMKFGBDHJ-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.90
Rot. Bonds3

About 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid

2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid (PubChem CID 107795953) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid
PubChem CID107795953
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid
SMILESCn1cc(NC(=O)Nc2ccc(C(=O)O)c(F)c2)cn1
InChIInChI=1S/C12H11FN4O3/c1-17-6-8(5-14-17)16-12(20)15-7-2-3-9(11(18)19)10(13)4-7/h2-6H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyNQIJBNMKFGBDHJ-UHFFFAOYSA-N
XLogP1.90
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1-methylpyrazol-4-yl)carbamoylamino]phenyl]acetic acid
CID 61199619
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid
CID 107796272
5-methoxy-2-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid
CID 115412093
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
2-fluoro-4-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106258332
4-[(3-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 107793077
1-[4-(1-hydroxyethyl)phenyl]-3-(1-methylpyrazol-4-yl)urea
CID 61340878
2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 154930800
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
4-(cyclopent-3-en-1-ylcarbamoylamino)-2-fluorobenzoic acid
CID 114002377
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103791549

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid (CID 107795953) is 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid is Cn1cc(NC(=O)Nc2ccc(C(=O)O)c(F)c2)cn1.
What is the InChIKey of 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid?
The InChIKey is NQIJBNMKFGBDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-17-6-8(5-14-17)16-12(20)15-7-2-3-9(11(18)19)10(13)4-7/h2-6H,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid?
2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid has a molecular weight of 278.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methylpyrazol-4-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 107795953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).