1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide

C22H25N5O3 — CID 123443810

IUPAC1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide
SMILESCN1CCC(O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CC(C)(C)CC4)c2)C1=O
InChIInChI=1S/C22H25N5O3/c1-21(2)7-5-15-16(13-21)27(25-18(15)19(23)28)17-12-14(6-10-24-17)4-8-22(30)9-11-26(3)20(22)29/h6,10,12,30H,5,7,9,11,13H2,1-3H3,(H2,23,28)
InChIKeyFCZJJTJMGRMWGH-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.83
Rot. Bonds2

About 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide

1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide (PubChem CID 123443810) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide
PubChem CID123443810
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide
SMILESCN1CCC(O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CC(C)(C)CC4)c2)C1=O
InChIInChI=1S/C22H25N5O3/c1-21(2)7-5-15-16(13-21)27(25-18(15)19(23)28)17-12-14(6-10-24-17)4-8-22(30)9-11-26(3)20(22)29/h6,10,12,30H,5,7,9,11,13H2,1-3H3,(H2,23,28)
InChIKeyFCZJJTJMGRMWGH-UHFFFAOYSA-N
XLogP0.83
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide?
The IUPAC name of 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide (CID 123443810) is 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide.
What is the SMILES notation for 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide?
The canonical SMILES for 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide is CN1CCC(O)(C#Cc2ccnc(-n3nc(C(N)=O)c4c3CC(C)(C)CC4)c2)C1=O.
What is the InChIKey of 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide?
The InChIKey is FCZJJTJMGRMWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-21(2)7-5-15-16(13-21)27(25-18(15)19(23)28)17-12-14(6-10-24-17)4-8-22(30)9-11-26(3)20(22)29/h6,10,12,30H,5,7,9,11,13H2,1-3H3,(H2,23,28).
What are the key properties of 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide?
1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide is sourced from PubChem (CID 123443810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).