2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid

C13H13FN4O3 — CID 61202433

IUPAC2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid
SMILESCc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H13FN4O3/c1-6-11(7(2)18-17-6)16-13(21)15-10-5-8(14)3-4-9(10)12(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyLMQKNFICUZMOMV-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.51
Rot. Bonds3

About 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid

2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid (PubChem CID 61202433) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid
PubChem CID61202433
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid
SMILESCc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H13FN4O3/c1-6-11(7(2)18-17-6)16-13(21)15-10-5-8(14)3-4-9(10)12(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyLMQKNFICUZMOMV-UHFFFAOYSA-N
XLogP2.51
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid (CID 61202433) is 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid is Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid?
The InChIKey is LMQKNFICUZMOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-6-11(7(2)18-17-6)16-13(21)15-10-5-8(14)3-4-9(10)12(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid?
2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid has a molecular weight of 292.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 61202433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).