1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid

C28H24FN3O3 — CID 175540563

IUPAC1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1c(F)cnn1-c1cc(C2(C(=O)O)CC2)ccc1-c1ccccc1
InChIInChI=1S/C28H24FN3O3/c29-23-18-30-32(26(23)31-25(33)14-11-19-7-3-1-4-8-19)24-17-21(28(15-16-28)27(34)35)12-13-22(24)20-9-5-2-6-10-20/h1-10,12-13,17-18H,11,14-16H2,(H,31,33)(H,34,35)
InChIKeyAWPSAVPRVLKSSX-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.37
Rot. Bonds8

About 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid

1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 175540563) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid
PubChem CID175540563
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1c(F)cnn1-c1cc(C2(C(=O)O)CC2)ccc1-c1ccccc1
InChIInChI=1S/C28H24FN3O3/c29-23-18-30-32(26(23)31-25(33)14-11-19-7-3-1-4-8-19)24-17-21(28(15-16-28)27(34)35)12-13-22(24)20-9-5-2-6-10-20/h1-10,12-13,17-18H,11,14-16H2,(H,31,33)(H,34,35)
InChIKeyAWPSAVPRVLKSSX-UHFFFAOYSA-N
XLogP5.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid (CID 175540563) is 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid is O=C(CCc1ccccc1)Nc1c(F)cnn1-c1cc(C2(C(=O)O)CC2)ccc1-c1ccccc1.
What is the InChIKey of 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AWPSAVPRVLKSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c29-23-18-30-32(26(23)31-25(33)14-11-19-7-3-1-4-8-19)24-17-21(28(15-16-28)27(34)35)12-13-22(24)20-9-5-2-6-10-20/h1-10,12-13,17-18H,11,14-16H2,(H,31,33)(H,34,35).
What are the key properties of 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid?
1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 469.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-fluoro-5-(3-phenylpropanoylamino)pyrazol-1-yl]-4-phenylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175540563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).