tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C24H27N5O4 — CID 90379245

IUPACtert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(-c3ncon3)cc1)C1CC1)C2
InChIInChI=1S/C24H27N5O4/c1-24(2,3)33-23(31)28-13-17-12-19(10-11-20(17)26-28)29(18-8-9-18)22(30)16-6-4-15(5-7-16)21-25-14-32-27-21/h4-7,13-14,18-19H,8-12H2,1-3H3
InChIKeyMVFNZWPKKFXUOB-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90379245) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID90379245
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nametert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(-c3ncon3)cc1)C1CC1)C2
InChIInChI=1S/C24H27N5O4/c1-24(2,3)33-23(31)28-13-17-12-19(10-11-20(17)26-28)29(18-8-9-18)22(30)16-6-4-15(5-7-16)21-25-14-32-27-21/h4-7,13-14,18-19H,8-12H2,1-3H3
InChIKeyMVFNZWPKKFXUOB-UHFFFAOYSA-N
XLogP3.88
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90379245) is tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)CCC(N(C(=O)c1ccc(-c3ncon3)cc1)C1CC1)C2.
What is the InChIKey of tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is MVFNZWPKKFXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-24(2,3)33-23(31)28-13-17-12-19(10-11-20(17)26-28)29(18-8-9-18)22(30)16-6-4-15(5-7-16)21-25-14-32-27-21/h4-7,13-14,18-19H,8-12H2,1-3H3.
What are the key properties of tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90379245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).