1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C17H23FN4O4 — CID 120529734

IUPAC1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(Cn1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1)NC1CCCCC1
InChIInChI=1S/C17H23FN4O4/c18-17(16(25)26)6-7-21(11-17)15(24)12-8-19-22(9-12)10-14(23)20-13-4-2-1-3-5-13/h8-9,13H,1-7,10-11H2,(H,20,23)(H,25,26)
InChIKeyRUVPXJRGPCLGPO-UHFFFAOYSA-N
MW366.39 g/mol
LogP0.97
Rot. Bonds5

About 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 120529734) has the molecular formula C17H23FN4O4 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID120529734
Molecular FormulaC17H23FN4O4
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(Cn1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1)NC1CCCCC1
InChIInChI=1S/C17H23FN4O4/c18-17(16(25)26)6-7-21(11-17)15(24)12-8-19-22(9-12)10-14(23)20-13-4-2-1-3-5-13/h8-9,13H,1-7,10-11H2,(H,20,23)(H,25,26)
InChIKeyRUVPXJRGPCLGPO-UHFFFAOYSA-N
XLogP0.97
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 120529734) is 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(Cn1cc(C(=O)N2CCC(F)(C(=O)O)C2)cn1)NC1CCCCC1.
What is the InChIKey of 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is RUVPXJRGPCLGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O4/c18-17(16(25)26)6-7-21(11-17)15(24)12-8-19-22(9-12)10-14(23)20-13-4-2-1-3-5-13/h8-9,13H,1-7,10-11H2,(H,20,23)(H,25,26).
What are the key properties of 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 366.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(cyclohexylamino)-2-oxoethyl]pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).