1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

C21H27N5O2 — CID 19273684

IUPAC1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
SMILESCc1c(CNC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)cnn1C
InChIInChI=1S/C21H27N5O2/c1-15-16(13-23-25(15)5)12-22-20(27)19-10-11-26(24-19)14-28-18-8-6-17(7-9-18)21(2,3)4/h6-11,13H,12,14H2,1-5H3,(H,22,27)
InChIKeyDXMUVGNSTYGAFG-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.19
Rot. Bonds6

About 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide

1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19273684) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
PubChem CID19273684
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
SMILESCc1c(CNC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)cnn1C
InChIInChI=1S/C21H27N5O2/c1-15-16(13-23-25(15)5)12-22-20(27)19-10-11-26(24-19)14-28-18-8-6-17(7-9-18)21(2,3)4/h6-11,13H,12,14H2,1-5H3,(H,22,27)
InChIKeyDXMUVGNSTYGAFG-UHFFFAOYSA-N
XLogP3.19
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,4-dimethylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19582495
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265454
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide
CID 19296548
1-[(4-tert-butylphenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19273902
1-(difluoromethyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19268483
N-(1-benzylpyrazol-4-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19397564
1-[(2-chlorophenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19265151
1-[(4-tert-butylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278943
N-[(2-methylpyrazol-3-yl)methyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271134
N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]-1-methylpyrazole-3-carboxamide
CID 100815624
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19404073

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide (CID 19273684) is 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is Cc1c(CNC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)cnn1C.
What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is DXMUVGNSTYGAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-16(13-23-25(15)5)12-22-20(27)19-10-11-26(24-19)14-28-18-8-6-17(7-9-18)21(2,3)4/h6-11,13H,12,14H2,1-5H3,(H,22,27).
What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide?
1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).