1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C31H34ClN5O2 — CID 166628558

IUPAC1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(CC(C)(C)O)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C31H34ClN5O2/c1-6-25(38)36-16-31(17-36)13-22(14-31)37-19(3)26(27-23-15-33-34-24(23)11-18(2)28(27)32)29(35-37)21-9-7-20(8-10-21)12-30(4,5)39/h6-11,15,22,39H,1,12-14,16-17H2,2-5H3,(H,33,34)
InChIKeySEIQJBZDZNMNKY-UHFFFAOYSA-N
MW544.10 g/mol
LogP6.03
Rot. Bonds6

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166628558) has the molecular formula C31H34ClN5O2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID166628558
Molecular FormulaC31H34ClN5O2
Molecular Weight544.10 g/mol
Exact Mass543.24
IUPAC Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(CC(C)(C)O)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C31H34ClN5O2/c1-6-25(38)36-16-31(17-36)13-22(14-31)37-19(3)26(27-23-15-33-34-24(23)11-18(2)28(27)32)29(35-37)21-9-7-20(8-10-21)12-30(4,5)39/h6-11,15,22,39H,1,12-14,16-17H2,2-5H3,(H,33,34)
InChIKeySEIQJBZDZNMNKY-UHFFFAOYSA-N
XLogP6.03
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166628558) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(CC(C)(C)O)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.
What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is SEIQJBZDZNMNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O2/c1-6-25(38)36-16-31(17-36)13-22(14-31)37-19(3)26(27-23-15-33-34-24(23)11-18(2)28(27)32)29(35-37)21-9-7-20(8-10-21)12-30(4,5)39/h6-11,15,22,39H,1,12-14,16-17H2,2-5H3,(H,33,34).
What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 544.10 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[4-(2-hydroxy-2-methylpropyl)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166628558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).