tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate

C28H38N4O2 — CID 141267757

IUPACtert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate
SMILESCCn1nc(-c2cc(-c3ccc(CCC(=O)OC(C)(C)C)cc3C)n[nH]2)c2c1CC(C)(C)CC2
InChIInChI=1S/C28H38N4O2/c1-8-32-24-17-28(6,7)14-13-21(24)26(31-32)23-16-22(29-30-23)20-11-9-19(15-18(20)2)10-12-25(33)34-27(3,4)5/h9,11,15-16H,8,10,12-14,17H2,1-7H3,(H,29,30)
InChIKeyUSSUBQCKDGUMST-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate

tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate (PubChem CID 141267757) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate
PubChem CID141267757
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Nametert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate
SMILESCCn1nc(-c2cc(-c3ccc(CCC(=O)OC(C)(C)C)cc3C)n[nH]2)c2c1CC(C)(C)CC2
InChIInChI=1S/C28H38N4O2/c1-8-32-24-17-28(6,7)14-13-21(24)26(31-32)23-16-22(29-30-23)20-11-9-19(15-18(20)2)10-12-25(33)34-27(3,4)5/h9,11,15-16H,8,10,12-14,17H2,1-7H3,(H,29,30)
InChIKeyUSSUBQCKDGUMST-UHFFFAOYSA-N
XLogP6.06
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate (CID 141267757) is tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate is CCn1nc(-c2cc(-c3ccc(CCC(=O)OC(C)(C)C)cc3C)n[nH]2)c2c1CC(C)(C)CC2.
What is the InChIKey of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate?
The InChIKey is USSUBQCKDGUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-8-32-24-17-28(6,7)14-13-21(24)26(31-32)23-16-22(29-30-23)20-11-9-19(15-18(20)2)10-12-25(33)34-27(3,4)5/h9,11,15-16H,8,10,12-14,17H2,1-7H3,(H,29,30).
What are the key properties of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate?
tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate has a molecular weight of 462.64 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1H-pyrazol-3-yl]-3-methylphenyl]propanoate is sourced from PubChem (CID 141267757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).