3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide

C20H27N5O2 — CID 78894028

IUPAC3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C20H27N5O2/c1-20(2,3)17-12-16(24(4)23-17)19(27)22-21-18(26)13-25-11-7-9-14-8-5-6-10-15(14)25/h5-6,8,10,12H,7,9,11,13H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyDJIJXJSPZQIVOJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.93
Rot. Bonds3

About 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide

3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide (PubChem CID 78894028) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide.

Molecular Properties

Compound Name3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide
PubChem CID78894028
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C20H27N5O2/c1-20(2,3)17-12-16(24(4)23-17)19(27)22-21-18(26)13-25-11-7-9-14-8-5-6-10-15(14)25/h5-6,8,10,12H,7,9,11,13H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyDJIJXJSPZQIVOJ-UHFFFAOYSA-N
XLogP1.93
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide?
The IUPAC name of 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide (CID 78894028) is 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide.
What is the SMILES notation for 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide?
The canonical SMILES for 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide is Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)CN1CCCc2ccccc21.
What is the InChIKey of 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide?
The InChIKey is DJIJXJSPZQIVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-20(2,3)17-12-16(24(4)23-17)19(27)22-21-18(26)13-25-11-7-9-14-8-5-6-10-15(14)25/h5-6,8,10,12H,7,9,11,13H2,1-4H3,(H,21,26)(H,22,27).
What are the key properties of 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide?
3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide has a molecular weight of 369.47 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-1-methylpyrazole-5-carbohydrazide is sourced from PubChem (CID 78894028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).