4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid

C20H19FN4O3 — CID 174529609

IUPAC4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(NC(=O)n2ccc(Nc3ccccc3F)n2)cc1
InChIInChI=1S/C20H19FN4O3/c21-16-5-1-2-6-17(16)23-18-12-13-25(24-18)20(28)22-15-10-8-14(9-11-15)4-3-7-19(26)27/h1-2,5-6,8-13H,3-4,7H2,(H,22,28)(H,23,24)(H,26,27)
InChIKeyWWIIHEZGGJHAHZ-UHFFFAOYSA-N
MW382.40 g/mol
LogP4.25
Rot. Bonds7

About 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid

4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid (PubChem CID 174529609) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid
PubChem CID174529609
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(NC(=O)n2ccc(Nc3ccccc3F)n2)cc1
InChIInChI=1S/C20H19FN4O3/c21-16-5-1-2-6-17(16)23-18-12-13-25(24-18)20(28)22-15-10-8-14(9-11-15)4-3-7-19(26)27/h1-2,5-6,8-13H,3-4,7H2,(H,22,28)(H,23,24)(H,26,27)
InChIKeyWWIIHEZGGJHAHZ-UHFFFAOYSA-N
XLogP4.25
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid (CID 174529609) is 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid is O=C(O)CCCc1ccc(NC(=O)n2ccc(Nc3ccccc3F)n2)cc1.
What is the InChIKey of 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is WWIIHEZGGJHAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-16-5-1-2-6-17(16)23-18-12-13-25(24-18)20(28)22-15-10-8-14(9-11-15)4-3-7-19(26)27/h1-2,5-6,8-13H,3-4,7H2,(H,22,28)(H,23,24)(H,26,27).
What are the key properties of 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid?
4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 382.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 174529609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).