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

C16H25N3O3 — CID 155341427

IUPACtert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=CCn1nc2c(c1CO)CN(C(=O)OC(C)(C)C)C(C)C2
InChIInChI=1S/C16H25N3O3/c1-6-7-19-14(10-20)12-9-18(11(2)8-13(12)17-19)15(21)22-16(3,4)5/h6,11,20H,1,7-10H2,2-5H3
InChIKeyVXJGXIUPSGRJRC-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.24
Rot. Bonds3

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

tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155341427) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155341427
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=CCn1nc2c(c1CO)CN(C(=O)OC(C)(C)C)C(C)C2
InChIInChI=1S/C16H25N3O3/c1-6-7-19-14(10-20)12-9-18(11(2)8-13(12)17-19)15(21)22-16(3,4)5/h6,11,20H,1,7-10H2,2-5H3
InChIKeyVXJGXIUPSGRJRC-UHFFFAOYSA-N
XLogP2.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.24
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

1-(tert-Butoxycarbonyl)-4-(1-ethyl-3-hydroxymethyl-4-methyl-(1H)-pyrazol-5-yl)piperidine
CID 21912742
1-(tert-Butoxycarbonyl)-4-hydroxy-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)piperidine
CID 21912755
1-(tert-Butoxycarbonyl)-4-(1-ethyl-3-methoxymethyl-4-methyl-(1H)-pyrazol-5-yl)piperidine
CID 21912762
5-(tert-butoxycarbonyl)-2-allyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 53486029
tert-Butyl 3-(hydroxymethyl)-1-methyl-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
CID 121229334
tert-butyl N-[[3-[(1Z)-buta-1,3-dienyl]-2-methyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate
CID 139502855
tert-butyl N-[[2-ethenyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]methyl]-N-methylcarbamate
CID 139502856
tert-butyl N-[2-[[3-[hydroxy(piperidin-1-yl)methyl]-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]amino]ethyl]-N-methylcarbamate
CID 153601007
tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 155341331
tert-butyl (6R)-3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341429
3-(hydroxymethyl)-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 155341612
14-Hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155343278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 155341427) is tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C=CCn1nc2c(c1CO)CN(C(=O)OC(C)(C)C)C(C)C2.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is VXJGXIUPSGRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-6-7-19-14(10-20)12-9-18(11(2)8-13(12)17-19)15(21)22-16(3,4)5/h6,11,20H,1,7-10H2,2-5H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-6-methyl-2-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155341427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).