[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone

C22H22ClN3O — CID 163859685

IUPAC[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone
SMILESC=C(C)Cc1[nH]nc2ccc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12
InChIInChI=1S/C22H22ClN3O/c1-14(2)12-20-18-13-16(7-10-19(18)24-25-20)22(27)26-11-3-4-21(26)15-5-8-17(23)9-6-15/h5-10,13,21H,1,3-4,11-12H2,2H3,(H,24,25)/t21-/m0/s1
InChIKeyPBJPJEXTPIEODW-NRFANRHFSA-N
MW379.89 g/mol
LogP5.31
Rot. Bonds4

About [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone

[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone (PubChem CID 163859685) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone
PubChem CID163859685
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone
SMILESC=C(C)Cc1[nH]nc2ccc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12
InChIInChI=1S/C22H22ClN3O/c1-14(2)12-20-18-13-16(7-10-19(18)24-25-20)22(27)26-11-3-4-21(26)15-5-8-17(23)9-6-15/h5-10,13,21H,1,3-4,11-12H2,2H3,(H,24,25)/t21-/m0/s1
InChIKeyPBJPJEXTPIEODW-NRFANRHFSA-N
XLogP5.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423718
[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 118879407
[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-(3-methyl-2H-indazol-5-yl)methanone
CID 130423731
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118892627
[2-(4-chlorophenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 42953210
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)methanone
CID 118879403
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
[2-(4-chlorophenyl)azepan-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423609
2H-benzotriazol-5-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24658259
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423654
[2-(4-chlorophenyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 42953217
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone?
The IUPAC name of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone (CID 163859685) is [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone is C=C(C)Cc1[nH]nc2ccc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone?
The InChIKey is PBJPJEXTPIEODW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-14(2)12-20-18-13-16(7-10-19(18)24-25-20)22(27)26-11-3-4-21(26)15-5-8-17(23)9-6-15/h5-10,13,21H,1,3-4,11-12H2,2H3,(H,24,25)/t21-/m0/s1.
What are the key properties of [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone?
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone has a molecular weight of 379.89 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[3-(2-methylprop-2-enyl)-2H-indazol-5-yl]methanone is sourced from PubChem (CID 163859685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).