1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one

C19H20ClN3O2 — CID 171499185

IUPAC1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2cnn(C3CC3)c2)c1
InChIInChI=1S/C19H20ClN3O2/c1-2-19(24)22-5-6-25-12-18(22)14-7-13(8-16(20)9-14)15-10-21-23(11-15)17-3-4-17/h2,7-11,17-18H,1,3-6,12H2/t18-/m0/s1
InChIKeyIBXUCBBFJSJFAS-SFHVURJKSA-N
MW357.84 g/mol
LogP3.62
Rot. Bonds4

About 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one

1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one (PubChem CID 171499185) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
PubChem CID171499185
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2cnn(C3CC3)c2)c1
InChIInChI=1S/C19H20ClN3O2/c1-2-19(24)22-5-6-25-12-18(22)14-7-13(8-16(20)9-14)15-10-21-23(11-15)17-3-4-17/h2,7-11,17-18H,1,3-6,12H2/t18-/m0/s1
InChIKeyIBXUCBBFJSJFAS-SFHVURJKSA-N
XLogP3.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
2-[3-[3-chloro-5-(oxan-4-yl)phenyl]morpholin-4-yl]prop-2-enal
CID 178181793
1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258
3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile
CID 172990998
tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499389
1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
CID 171499253
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499265

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one (CID 171499185) is 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOC[C@H]1c1cc(Cl)cc(-c2cnn(C3CC3)c2)c1.
What is the InChIKey of 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
The InChIKey is IBXUCBBFJSJFAS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-2-19(24)22-5-6-25-12-18(22)14-7-13(8-16(20)9-14)15-10-21-23(11-15)17-3-4-17/h2,7-11,17-18H,1,3-6,12H2/t18-/m0/s1.
What are the key properties of 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one?
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one has a molecular weight of 357.84 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 171499185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).