N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C15H17Cl2N3O2 — CID 4865147

IUPACN-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C15H17Cl2N3O2/c1-15(2,3)18-14(21)12-7-8-20(19-12)9-22-13-10(16)5-4-6-11(13)17/h4-8H,9H2,1-3H3,(H,18,21)
InChIKeyGCWBCUIZVVDYTA-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.75
Rot. Bonds4

About N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 4865147) has the molecular formula C15H17Cl2N3O2 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID4865147
Molecular FormulaC15H17Cl2N3O2
Molecular Weight342.23 g/mol
Exact Mass341.07
IUPAC NameN-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ccn(COc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C15H17Cl2N3O2/c1-15(2,3)18-14(21)12-7-8-20(19-12)9-22-13-10(16)5-4-6-11(13)17/h4-8H,9H2,1-3H3,(H,18,21)
InChIKeyGCWBCUIZVVDYTA-UHFFFAOYSA-N
XLogP3.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 4865147) is N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is CC(C)(C)NC(=O)c1ccn(COc2c(Cl)cccc2Cl)n1.
What is the InChIKey of N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is GCWBCUIZVVDYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O2/c1-15(2,3)18-14(21)12-7-8-20(19-12)9-22-13-10(16)5-4-6-11(13)17/h4-8H,9H2,1-3H3,(H,18,21).
What are the key properties of N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 342.23 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4865147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).