N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide

C23H29N5O2 — CID 170398180

IUPACN-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide
SMILESCCc1cc(OC2C(C)(C)C(N(N)C(=O)c3ccc(C)nn3)C2(C)C)ccc1C#N
InChIInChI=1S/C23H29N5O2/c1-7-15-12-17(10-9-16(15)13-24)30-21-22(3,4)20(23(21,5)6)28(25)19(29)18-11-8-14(2)26-27-18/h8-12,20-21H,7,25H2,1-6H3
InChIKeyRNLXOJXMFNPTJM-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.42
Rot. Bonds5

About N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide

N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide (PubChem CID 170398180) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide.

Molecular Properties

Compound NameN-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide
PubChem CID170398180
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide
SMILESCCc1cc(OC2C(C)(C)C(N(N)C(=O)c3ccc(C)nn3)C2(C)C)ccc1C#N
InChIInChI=1S/C23H29N5O2/c1-7-15-12-17(10-9-16(15)13-24)30-21-22(3,4)20(23(21,5)6)28(25)19(29)18-11-8-14(2)26-27-18/h8-12,20-21H,7,25H2,1-6H3
InChIKeyRNLXOJXMFNPTJM-UHFFFAOYSA-N
XLogP3.42
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide?
The IUPAC name of N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide (CID 170398180) is N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide.
What is the SMILES notation for N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide?
The canonical SMILES for N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide is CCc1cc(OC2C(C)(C)C(N(N)C(=O)c3ccc(C)nn3)C2(C)C)ccc1C#N.
What is the InChIKey of N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide?
The InChIKey is RNLXOJXMFNPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-7-15-12-17(10-9-16(15)13-24)30-21-22(3,4)20(23(21,5)6)28(25)19(29)18-11-8-14(2)26-27-18/h8-12,20-21H,7,25H2,1-6H3.
What are the key properties of N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide?
N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide has a molecular weight of 407.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyano-3-ethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carbohydrazide is sourced from PubChem (CID 170398180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).