[(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

C23H29ClN4O2 — CID 26214227

IUPAC[(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1cccc(Cl)c1)C2
InChIInChI=1S/C23H29ClN4O2/c1-2-10-28-21-7-6-19(25-9-8-17-4-3-5-18(24)15-17)16-20(21)22(26-28)23(29)27-11-13-30-14-12-27/h2-5,15,19,25H,1,6-14,16H2/t19-/m0/s1
InChIKeyOSVIGHGVJHEOSQ-IBGZPJMESA-N
MW428.96 g/mol
LogP2.88
Rot. Bonds7

About [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

[(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 26214227) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
PubChem CID26214227
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name[(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1cccc(Cl)c1)C2
InChIInChI=1S/C23H29ClN4O2/c1-2-10-28-21-7-6-19(25-9-8-17-4-3-5-18(24)15-17)16-20(21)22(26-28)23(29)27-11-13-30-14-12-27/h2-5,15,19,25H,1,6-14,16H2/t19-/m0/s1
InChIKeyOSVIGHGVJHEOSQ-IBGZPJMESA-N
XLogP2.88
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

morpholin-4-yl-[5-(3-phenylpropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161772
[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45163692
[(5R)-5-[2-(4-methoxyphenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26227269
[(5S)-5-[(3-fluoro-4-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26222813
[(5S)-5-(2-morpholin-4-ylethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51633070
[(5S)-5-[(2,6-difluoro-3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26140783
[5-[2-(4-chlorophenyl)ethylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45159755
[(5S)-5-[2-(4-chlorophenyl)ethylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26136109
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26147670
[(5R)-5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26228095
[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134232
piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160663

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (CID 26214227) is [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCCc1cccc(Cl)c1)C2.
What is the InChIKey of [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is OSVIGHGVJHEOSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-2-10-28-21-7-6-19(25-9-8-17-4-3-5-18(24)15-17)16-20(21)22(26-28)23(29)27-11-13-30-14-12-27/h2-5,15,19,25H,1,6-14,16H2/t19-/m0/s1.
What are the key properties of [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
[(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 428.96 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[2-(3-chlorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 26214227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).