3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

C20H18F2N4O — CID 91914570

IUPAC3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4O/c21-16-7-6-14(10-17(16)22)20(27)23-15-8-9-26(12-15)19-11-18(24-25-19)13-4-2-1-3-5-13/h1-7,10-11,15H,8-9,12H2,(H,23,27)(H,24,25)
InChIKeyDSVOEORQDYTAQS-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.36
Rot. Bonds4

About 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide

3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (PubChem CID 91914570) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
PubChem CID91914570
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H18F2N4O/c21-16-7-6-14(10-17(16)22)20(27)23-15-8-9-26(12-15)19-11-18(24-25-19)13-4-2-1-3-5-13/h1-7,10-11,15H,8-9,12H2,(H,23,27)(H,24,25)
InChIKeyDSVOEORQDYTAQS-UHFFFAOYSA-N
XLogP3.36
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide (CID 91914570) is 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is O=C(NC1CCN(c2cc(-c3ccccc3)[nH]n2)C1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is DSVOEORQDYTAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c21-16-7-6-14(10-17(16)22)20(27)23-15-8-9-26(12-15)19-11-18(24-25-19)13-4-2-1-3-5-13/h1-7,10-11,15H,8-9,12H2,(H,23,27)(H,24,25).
What are the key properties of 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide?
3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 368.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91914570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).