2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

C22H23FN4O2 — CID 91888069

IUPAC2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCCOc1ccccc1C(=O)NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1
InChIInChI=1S/C22H23FN4O2/c1-2-29-20-6-4-3-5-18(20)22(28)24-17-11-12-27(14-17)21-13-19(25-26-21)15-7-9-16(23)10-8-15/h3-10,13,17H,2,11-12,14H2,1H3,(H,24,28)(H,25,26)
InChIKeyWBJSQKATZVHJFD-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.62
Rot. Bonds6

About 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 91888069) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID91888069
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCCOc1ccccc1C(=O)NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1
InChIInChI=1S/C22H23FN4O2/c1-2-29-20-6-4-3-5-18(20)22(28)24-17-11-12-27(14-17)21-13-19(25-26-21)15-7-9-16(23)10-8-15/h3-10,13,17H,2,11-12,14H2,1H3,(H,24,28)(H,25,26)
InChIKeyWBJSQKATZVHJFD-UHFFFAOYSA-N
XLogP3.62
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 91888069) is 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is CCOc1ccccc1C(=O)NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1.
What is the InChIKey of 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is WBJSQKATZVHJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-2-29-20-6-4-3-5-18(20)22(28)24-17-11-12-27(14-17)21-13-19(25-26-21)15-7-9-16(23)10-8-15/h3-10,13,17H,2,11-12,14H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 394.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91888069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).