3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile

C20H21FN6O — CID 172828380

IUPAC3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile
SMILESCc1ncoc1CN1CCC(C#N)C(n2ccc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H21FN6O/c1-14-19(28-13-23-14)12-26-8-6-15(10-22)18(11-26)27-9-7-20(25-27)24-17-4-2-16(21)3-5-17/h2-5,7,9,13,15,18H,6,8,11-12H2,1H3,(H,24,25)
InChIKeyVEJRDNWVXNBMDT-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.65
Rot. Bonds5

About 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile

3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile (PubChem CID 172828380) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile
PubChem CID172828380
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile
SMILESCc1ncoc1CN1CCC(C#N)C(n2ccc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C20H21FN6O/c1-14-19(28-13-23-14)12-26-8-6-15(10-22)18(11-26)27-9-7-20(25-27)24-17-4-2-16(21)3-5-17/h2-5,7,9,13,15,18H,6,8,11-12H2,1H3,(H,24,25)
InChIKeyVEJRDNWVXNBMDT-UHFFFAOYSA-N
XLogP3.65
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile (CID 172828380) is 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile is Cc1ncoc1CN1CCC(C#N)C(n2ccc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile?
The InChIKey is VEJRDNWVXNBMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-14-19(28-13-23-14)12-26-8-6-15(10-22)18(11-26)27-9-7-20(25-27)24-17-4-2-16(21)3-5-17/h2-5,7,9,13,15,18H,6,8,11-12H2,1H3,(H,24,25).
What are the key properties of 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile?
3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile has a molecular weight of 380.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoroanilino)pyrazol-1-yl]-1-[(4-methyl-1,3-oxazol-5-yl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 172828380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).