tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C18H27N3O3 — CID 155343338

IUPACtert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=CCC(O)c1c2c(nn1CC=C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H27N3O3/c1-6-8-15(22)16-13-12-20(17(23)24-18(3,4)5)11-9-14(13)19-21(16)10-7-2/h6-7,15,22H,1-2,8-12H2,3-5H3
InChIKeyVBCCAILTGGSOOL-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155343338) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155343338
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=CCC(O)c1c2c(nn1CC=C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H27N3O3/c1-6-8-15(22)16-13-12-20(17(23)24-18(3,4)5)11-9-14(13)19-21(16)10-7-2/h6-7,15,22H,1-2,8-12H2,3-5H3
InChIKeyVBCCAILTGGSOOL-UHFFFAOYSA-N
XLogP2.97
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 138471635
CID 138471635
CID 21912742
CID 21912742
CID 21912755
CID 21912755
CID 53486029
CID 53486029
CID 121229334
CID 121229334
CID 139502855
CID 139502855
CID 139502856
CID 139502856
CID 155341331
CID 155341331
CID 155341427
CID 155341427
CID 155341429
CID 155341429
CID 155341612
CID 155341612
CID 155343278
CID 155343278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 155343338) is tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C=CCC(O)c1c2c(nn1CC=C)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is VBCCAILTGGSOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-6-8-15(22)16-13-12-20(17(23)24-18(3,4)5)11-9-14(13)19-21(16)10-7-2/h6-7,15,22H,1-2,8-12H2,3-5H3.
What are the key properties of tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxybut-3-enyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155343338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).