(4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one

C18H25ClN4O — CID 160736908

IUPAC(4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(-c2cnn(C)c2)c1
InChIInChI=1S/C18H25ClN4O/c1-5-23(6-2)13(3)7-8-17(24)14-9-16(21-18(19)10-14)15-11-20-22(4)12-15/h9-13H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyYJWJEPFOSQSJBH-ZDUSSCGKSA-N
MW348.88 g/mol
LogP3.83
Rot. Bonds8

About (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one

(4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one (PubChem CID 160736908) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one.

Molecular Properties

Compound Name(4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one
PubChem CID160736908
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name(4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(-c2cnn(C)c2)c1
InChIInChI=1S/C18H25ClN4O/c1-5-23(6-2)13(3)7-8-17(24)14-9-16(21-18(19)10-14)15-11-20-22(4)12-15/h9-13H,5-8H2,1-4H3/t13-/m0/s1
InChIKeyYJWJEPFOSQSJBH-ZDUSSCGKSA-N
XLogP3.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one
CID 157430349
2-[4-chloro-6-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-N,N-diethylethanamine
CID 106715360
4-chloro-6-(1-methylpyrazol-4-yl)-2-propylpyrimidine
CID 80945558
(4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one
CID 158348495
4-chloro-2-(2-ethylphenyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715433
N,N-diethyl-5,7-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 46997967
4-chloro-2-(3-ethyl-2-pyridinyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715353
4-chloro-2-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715379
4-chloro-2-(1-ethoxy-2,2-dimethylpropyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715351
4-chloro-2-(2,2-dimethylcyclopropyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 107925460
4-chloro-2-(2-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715389
4-chloro-2-(1-methylpyrazol-4-yl)-6-phenylpyrimidine
CID 43557664

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one?
The IUPAC name of (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one (CID 160736908) is (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one.
What is the SMILES notation for (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one?
The canonical SMILES for (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one is CCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(-c2cnn(C)c2)c1.
What is the InChIKey of (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one?
The InChIKey is YJWJEPFOSQSJBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25ClN4O/c1-5-23(6-2)13(3)7-8-17(24)14-9-16(21-18(19)10-14)15-11-20-22(4)12-15/h9-13H,5-8H2,1-4H3/t13-/m0/s1.
What are the key properties of (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one?
(4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one has a molecular weight of 348.88 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-chloro-6-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(diethylamino)pentan-1-one is sourced from PubChem (CID 160736908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).