5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

C21H20ClFN4O2 — CID 91888217

IUPAC5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4cc(Cl)ccc4F)C3)n[nH]2)cc1
InChIInChI=1S/C21H20ClFN4O2/c1-29-16-5-2-13(3-6-16)19-11-20(26-25-19)27-9-8-15(12-27)24-21(28)17-10-14(22)4-7-18(17)23/h2-7,10-11,15H,8-9,12H2,1H3,(H,24,28)(H,25,26)
InChIKeyKAHBOHZBHSMHIH-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.89
Rot. Bonds5

About 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 91888217) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID91888217
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4cc(Cl)ccc4F)C3)n[nH]2)cc1
InChIInChI=1S/C21H20ClFN4O2/c1-29-16-5-2-13(3-6-16)19-11-20(26-25-19)27-9-8-15(12-27)24-21(28)17-10-14(22)4-7-18(17)23/h2-7,10-11,15H,8-9,12H2,1H3,(H,24,28)(H,25,26)
InChIKeyKAHBOHZBHSMHIH-UHFFFAOYSA-N
XLogP3.89
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 91888217) is 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is COc1ccc(-c2cc(N3CCC(NC(=O)c4cc(Cl)ccc4F)C3)n[nH]2)cc1.
What is the InChIKey of 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is KAHBOHZBHSMHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-29-16-5-2-13(3-6-16)19-11-20(26-25-19)27-9-8-15(12-27)24-21(28)17-10-14(22)4-7-18(17)23/h2-7,10-11,15H,8-9,12H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 414.87 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91888217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).