tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate

C17H21N3O2 — CID 130430942

IUPACtert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCn1cc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)cn1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-10-12-6-5-7-14(15(12)11-20)13-8-18-19(4)9-13/h5-9H,10-11H2,1-4H3
InChIKeyVFIZVLUIPLRDRB-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130430942) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID130430942
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nametert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCn1cc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)cn1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-10-12-6-5-7-14(15(12)11-20)13-8-18-19(4)9-13/h5-9H,10-11H2,1-4H3
InChIKeyVFIZVLUIPLRDRB-UHFFFAOYSA-N
XLogP3.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(4-ethynylphenyl)-1,3-dihydroisoindole-2-carboxylate
CID 171854726
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
CID 90295644
tert-butyl 4-(1-methylpyrazol-4-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130293
tert-butyl 4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 168587317
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 5-(5-carbamoyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174431028
tert-butyl 4-[(3-hydroxy-2-methoxypropyl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 174916758
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate (CID 130430942) is tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate is Cn1cc(-c2cccc3c2CN(C(=O)OC(C)(C)C)C3)cn1.
What is the InChIKey of tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VFIZVLUIPLRDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-10-12-6-5-7-14(15(12)11-20)13-8-18-19(4)9-13/h5-9H,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130430942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).