(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one

C24H27N5O4 — CID 170434622

IUPAC(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one
SMILESC#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN3CC[C@H](O)C3=O)cc12
InChIInChI=1S/C24H27N5O4/c1-3-19-17-14-16(7-8-20(17)29(26-19)22-6-4-5-12-32-22)18-15-25-27(2)24(18)33-13-11-28-10-9-21(30)23(28)31/h1,7-8,14-15,21-22,30H,4-6,9-13H2,2H3/t21-,22?/m0/s1
InChIKeyQDUYHDJFZCKRIT-HMTLIYDFSA-N
MW449.51 g/mol
LogP2.09
Rot. Bonds6

About (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one

(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one (PubChem CID 170434622) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one
PubChem CID170434622
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one
SMILESC#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN3CC[C@H](O)C3=O)cc12
InChIInChI=1S/C24H27N5O4/c1-3-19-17-14-16(7-8-20(17)29(26-19)22-6-4-5-12-32-22)18-15-25-27(2)24(18)33-13-11-28-10-9-21(30)23(28)31/h1,7-8,14-15,21-22,30H,4-6,9-13H2,2H3/t21-,22?/m0/s1
InChIKeyQDUYHDJFZCKRIT-HMTLIYDFSA-N
XLogP2.09
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate
CID 170434649
3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide
CID 177062696
tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate
CID 170434573
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
(2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine
CID 170618283
(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
CID 170617987
(17Z)-5,8,15-trimethyl-21-(oxan-2-yl)-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170618095
1-tert-butyl-1-[[4-[3-ethenyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]methyl]hydrazine
CID 170432337
1-(oxan-2-yl)-3-[3-(2-piperidin-1-ylethoxy)phenyl]indazole-5-carboxamide
CID 69421898
2-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]-1H-pyrazol-3-one
CID 170617544
(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one
CID 170444938
(17E)-5,15-dimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170449784

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one (CID 170434622) is (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one is C#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN3CC[C@H](O)C3=O)cc12.
What is the InChIKey of (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one?
The InChIKey is QDUYHDJFZCKRIT-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-3-19-17-14-16(7-8-20(17)29(26-19)22-6-4-5-12-32-22)18-15-25-27(2)24(18)33-13-11-28-10-9-21(30)23(28)31/h1,7-8,14-15,21-22,30H,4-6,9-13H2,2H3/t21-,22?/m0/s1.
What are the key properties of (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one?
(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one has a molecular weight of 449.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 170434622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).