3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide

C16H19ClN4O2 — CID 2744599

IUPAC3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H19ClN4O2/c1-16(2,3)13-9-12(21(4)20-13)15(23)19-18-14(22)10-7-5-6-8-11(10)17/h5-9H,1-4H3,(H,18,22)(H,19,23)
InChIKeyMGGQMLBKJWEMNR-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.45
Rot. Bonds2

About 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide

3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide (PubChem CID 2744599) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide.

Molecular Properties

Compound Name3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide
PubChem CID2744599
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide
SMILESCn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H19ClN4O2/c1-16(2,3)13-9-12(21(4)20-13)15(23)19-18-14(22)10-7-5-6-8-11(10)17/h5-9H,1-4H3,(H,18,22)(H,19,23)
InChIKeyMGGQMLBKJWEMNR-UHFFFAOYSA-N
XLogP2.45
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide?
The IUPAC name of 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide (CID 2744599) is 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide.
What is the SMILES notation for 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide?
The canonical SMILES for 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide is Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1ccccc1Cl.
What is the InChIKey of 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide?
The InChIKey is MGGQMLBKJWEMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-16(2,3)13-9-12(21(4)20-13)15(23)19-18-14(22)10-7-5-6-8-11(10)17/h5-9H,1-4H3,(H,18,22)(H,19,23).
What are the key properties of 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide?
3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide has a molecular weight of 334.81 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N'-(2-chlorobenzoyl)-1-methylpyrazole-5-carbohydrazide is sourced from PubChem (CID 2744599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).