4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one

C15H18ClN3O — CID 135635109

IUPAC4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/C(C)(C)C
InChIInChI=1S/C15H18ClN3O/c1-10-13(9-17-15(2,3)4)14(20)19(18-10)12-7-5-6-11(16)8-12/h5-9,18H,1-4H3/b17-9+
InChIKeyURYFIBRTOGQTCP-RQZCQDPDSA-N
MW291.78 g/mol
LogP3.34
Rot. Bonds2

About 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one

4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135635109) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID135635109
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/C(C)(C)C
InChIInChI=1S/C15H18ClN3O/c1-10-13(9-17-15(2,3)4)14(20)19(18-10)12-7-5-6-11(16)8-12/h5-9,18H,1-4H3/b17-9+
InChIKeyURYFIBRTOGQTCP-RQZCQDPDSA-N
XLogP3.34
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one (CID 135635109) is 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/C(C)(C)C.
What is the InChIKey of 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is URYFIBRTOGQTCP-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10-13(9-17-15(2,3)4)14(20)19(18-10)12-7-5-6-11(16)8-12/h5-9,18H,1-4H3/b17-9+.
What are the key properties of 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 291.78 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135635109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).