2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid

C12H12F2N4O3 — CID 114608747

IUPAC2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)c2cccn2CC(F)F)cn1
InChIInChI=1S/C12H12F2N4O3/c13-10(14)6-17-3-1-2-9(17)12(21)16-8-4-15-18(5-8)7-11(19)20/h1-5,10H,6-7H2,(H,16,21)(H,19,20)
InChIKeyWFHFMHUCPQWHRA-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.29
Rot. Bonds6

About 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 114608747) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID114608747
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)c2cccn2CC(F)F)cn1
InChIInChI=1S/C12H12F2N4O3/c13-10(14)6-17-3-1-2-9(17)12(21)16-8-4-15-18(5-8)7-11(19)20/h1-5,10H,6-7H2,(H,16,21)(H,19,20)
InChIKeyWFHFMHUCPQWHRA-UHFFFAOYSA-N
XLogP1.29
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid (CID 114608747) is 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)c2cccn2CC(F)F)cn1.
What is the InChIKey of 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is WFHFMHUCPQWHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c13-10(14)6-17-3-1-2-9(17)12(21)16-8-4-15-18(5-8)7-11(19)20/h1-5,10H,6-7H2,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 298.25 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 114608747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).