(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one

C19H17Cl2N5O — CID 162784442

IUPAC(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
SMILESO=C1[C@H](Cc2ccc(Cl)nc2)CCCN1c1n[nH]c(-c2ccncc2)c1Cl
InChIInChI=1S/C19H17Cl2N5O/c20-15-4-3-12(11-23-15)10-14-2-1-9-26(19(14)27)18-16(21)17(24-25-18)13-5-7-22-8-6-13/h3-8,11,14H,1-2,9-10H2,(H,24,25)/t14-/m0/s1
InChIKeyIAERYRVJZMOXQR-AWEZNQCLSA-N
MW402.29 g/mol
LogP4.16
Rot. Bonds4

About (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one

(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one (PubChem CID 162784442) has the molecular formula C19H17Cl2N5O and a molecular weight of 402.29 g/mol. Its IUPAC name is (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
PubChem CID162784442
Molecular FormulaC19H17Cl2N5O
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
SMILESO=C1[C@H](Cc2ccc(Cl)nc2)CCCN1c1n[nH]c(-c2ccncc2)c1Cl
InChIInChI=1S/C19H17Cl2N5O/c20-15-4-3-12(11-23-15)10-14-2-1-9-26(19(14)27)18-16(21)17(24-25-18)13-5-7-22-8-6-13/h3-8,11,14H,1-2,9-10H2,(H,24,25)/t14-/m0/s1
InChIKeyIAERYRVJZMOXQR-AWEZNQCLSA-N
XLogP4.16
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The IUPAC name of (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one (CID 162784442) is (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The canonical SMILES for (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one is O=C1[C@H](Cc2ccc(Cl)nc2)CCCN1c1n[nH]c(-c2ccncc2)c1Cl.
What is the InChIKey of (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The InChIKey is IAERYRVJZMOXQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17Cl2N5O/c20-15-4-3-12(11-23-15)10-14-2-1-9-26(19(14)27)18-16(21)17(24-25-18)13-5-7-22-8-6-13/h3-8,11,14H,1-2,9-10H2,(H,24,25)/t14-/m0/s1.
What are the key properties of (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
(3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one has a molecular weight of 402.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(6-chloro-3-pyridinyl)methyl]-1-(4-chloro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 162784442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).