[4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone

C20H22ClN5O2 — CID 92768506

IUPAC[4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1nnc(-c2nn(-c3ccc(C(=O)N4CCC[C@H](C)C4)cc3)c(C)c2Cl)o1
InChIInChI=1S/C20H22ClN5O2/c1-12-5-4-10-25(11-12)20(27)15-6-8-16(9-7-15)26-13(2)17(21)18(24-26)19-23-22-14(3)28-19/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m0/s1
InChIKeyQHWSMWQKTLEENO-LBPRGKRZSA-N
MW399.88 g/mol
LogP4.06
Rot. Bonds3

About [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone

[4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 92768506) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID92768506
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name[4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1nnc(-c2nn(-c3ccc(C(=O)N4CCC[C@H](C)C4)cc3)c(C)c2Cl)o1
InChIInChI=1S/C20H22ClN5O2/c1-12-5-4-10-25(11-12)20(27)15-6-8-16(9-7-15)26-13(2)17(21)18(24-26)19-23-22-14(3)28-19/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m0/s1
InChIKeyQHWSMWQKTLEENO-LBPRGKRZSA-N
XLogP4.06
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 92768506) is [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone is Cc1nnc(-c2nn(-c3ccc(C(=O)N4CCC[C@H](C)C4)cc3)c(C)c2Cl)o1.
What is the InChIKey of [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is QHWSMWQKTLEENO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12-5-4-10-25(11-12)20(27)15-6-8-16(9-7-15)26-13(2)17(21)18(24-26)19-23-22-14(3)28-19/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 399.88 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-5-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 92768506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).