2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid

C11H8F2N4O3 — CID 61210040

IUPAC2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cn[nH]c1)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H8F2N4O3/c12-7-2-8(13)9(1-6(7)10(18)19)17-11(20)16-5-3-14-15-4-5/h1-4H,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyYCEDZEOSKWXFLU-UHFFFAOYSA-N
MW282.21 g/mol
LogP2.03
Rot. Bonds3

About 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid

2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid (PubChem CID 61210040) has the molecular formula C11H8F2N4O3 and a molecular weight of 282.21 g/mol. Its IUPAC name is 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid
PubChem CID61210040
Molecular FormulaC11H8F2N4O3
Molecular Weight282.21 g/mol
Exact Mass282.06
IUPAC Name2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cn[nH]c1)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C11H8F2N4O3/c12-7-2-8(13)9(1-6(7)10(18)19)17-11(20)16-5-3-14-15-4-5/h1-4H,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyYCEDZEOSKWXFLU-UHFFFAOYSA-N
XLogP2.03
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-3-(1H-pyrazol-4-yl)urea
CID 43430028
2-methoxy-4-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid
CID 107209397
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
CID 103513190
1-(4-chlorophenyl)-3-(1H-pyrazol-4-yl)urea
CID 43430035
1H-pyrazol-4-ylcarbamic acid
CID 66846919
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047
4,5-difluoro-2-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 55129854
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
1-(4-cyclobutyloxy-3-fluorophenyl)-3-(1H-pyrazol-4-yl)urea
CID 122145730
2,5-difluoro-4-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 115750799
1-(6-methoxynaphthalen-2-yl)-3-(1H-pyrazol-4-yl)urea
CID 166194501

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid (CID 61210040) is 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid is O=C(Nc1cn[nH]c1)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid?
The InChIKey is YCEDZEOSKWXFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O3/c12-7-2-8(13)9(1-6(7)10(18)19)17-11(20)16-5-3-14-15-4-5/h1-4H,(H,14,15)(H,18,19)(H2,16,17,20).
What are the key properties of 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid?
2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid has a molecular weight of 282.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61210040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).