4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid

C9H9ClF4N2O2 — CID 19620061

IUPAC4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nc(C(F)F)c(Cl)c1C(F)F
InChIInChI=1S/C9H9ClF4N2O2/c10-5-6(8(11)12)15-16(7(5)9(13)14)3-1-2-4(17)18/h8-9H,1-3H2,(H,17,18)
InChIKeyHGZIVBJXPKTQQO-UHFFFAOYSA-N
MW288.63 g/mol
LogP3.28
Rot. Bonds6

About 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid

4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 19620061) has the molecular formula C9H9ClF4N2O2 and a molecular weight of 288.63 g/mol. Its IUPAC name is 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID19620061
Molecular FormulaC9H9ClF4N2O2
Molecular Weight288.63 g/mol
Exact Mass288.03
IUPAC Name4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nc(C(F)F)c(Cl)c1C(F)F
InChIInChI=1S/C9H9ClF4N2O2/c10-5-6(8(11)12)15-16(7(5)9(13)14)3-1-2-4(17)18/h8-9H,1-3H2,(H,17,18)
InChIKeyHGZIVBJXPKTQQO-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid (CID 19620061) is 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid is O=C(O)CCCn1nc(C(F)F)c(Cl)c1C(F)F.
What is the InChIKey of 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is HGZIVBJXPKTQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF4N2O2/c10-5-6(8(11)12)15-16(7(5)9(13)14)3-1-2-4(17)18/h8-9H,1-3H2,(H,17,18).
What are the key properties of 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid?
4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 288.63 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 19620061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).