(3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

C17H15N5O — CID 165112450

IUPAC(3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@H](c2cc(-c3cccc(-c4cnoc4)c3)n[nH]2)C1
InChIInChI=1S/C17H15N5O/c18-11-22-5-4-14(9-22)17-7-16(20-21-17)13-3-1-2-12(6-13)15-8-19-23-10-15/h1-3,6-8,10,14H,4-5,9H2,(H,20,21)/t14-/m0/s1
InChIKeyMXBSCRKPYWEOEV-AWEZNQCLSA-N
MW305.34 g/mol
LogP3.00
Rot. Bonds3

About (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile

(3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 165112450) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID165112450
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name(3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@H](c2cc(-c3cccc(-c4cnoc4)c3)n[nH]2)C1
InChIInChI=1S/C17H15N5O/c18-11-22-5-4-14(9-22)17-7-16(20-21-17)13-3-1-2-12(6-13)15-8-19-23-10-15/h1-3,6-8,10,14H,4-5,9H2,(H,20,21)/t14-/m0/s1
InChIKeyMXBSCRKPYWEOEV-AWEZNQCLSA-N
XLogP3.00
TPSA81.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
CID 130454562
3-[3-(3-pyridin-4-ylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
CID 130454580
3-[3-(4-phenyl-2-pyridinyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
CID 130454663
3-methyl-4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile
CID 155211393
3-(3-phenylphenyl)-5-pyrrolidin-3-yl-1H-pyrazole
CID 130454690
(3R,4R)-3-methyl-4-(3-phenyl-1H-pyrazol-5-yl)pyrrolidine-1-carbonitrile
CID 130454492
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
4-[4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 71839608
N-(1-cyanopyrrolidin-3-yl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 122590667
(3R)-3-pyrimidin-5-ylpyrrolidine-1-carbonitrile
CID 130383086
4-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 66490831
(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile
CID 175561345

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile (CID 165112450) is (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is N#CN1CC[C@H](c2cc(-c3cccc(-c4cnoc4)c3)n[nH]2)C1.
What is the InChIKey of (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is MXBSCRKPYWEOEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15N5O/c18-11-22-5-4-14(9-22)17-7-16(20-21-17)13-3-1-2-12(6-13)15-8-19-23-10-15/h1-3,6-8,10,14H,4-5,9H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile?
(3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 305.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[3-(1,2-oxazol-4-yl)phenyl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 165112450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).