4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide

C17H18BrN5O2 — CID 19262899

IUPAC4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1ccc(OCn2cc(NC(=O)c3nn(C)cc3Br)cn2)cc1
InChIInChI=1S/C17H18BrN5O2/c1-3-12-4-6-14(7-5-12)25-11-23-9-13(8-19-23)20-17(24)16-15(18)10-22(2)21-16/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKeyITSKMPBJWYMRMS-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.23
Rot. Bonds6

About 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide

4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 19262899) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID19262899
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1ccc(OCn2cc(NC(=O)c3nn(C)cc3Br)cn2)cc1
InChIInChI=1S/C17H18BrN5O2/c1-3-12-4-6-14(7-5-12)25-11-23-9-13(8-19-23)20-17(24)16-15(18)10-22(2)21-16/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKeyITSKMPBJWYMRMS-UHFFFAOYSA-N
XLogP3.23
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262102
4-bromo-N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 19262933
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19480548
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19511435
4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500333
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281724
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474128
4-bromo-N-(4-ethoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 659584
2-ethyl-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19475482
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19406430
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19406514
4-bromo-1-methyl-N-[1-(2-phenylethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 95744528

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide (CID 19262899) is 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide is CCc1ccc(OCn2cc(NC(=O)c3nn(C)cc3Br)cn2)cc1.
What is the InChIKey of 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is ITSKMPBJWYMRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-3-12-4-6-14(7-5-12)25-11-23-9-13(8-19-23)20-17(24)16-15(18)10-22(2)21-16/h4-10H,3,11H2,1-2H3,(H,20,24).
What are the key properties of 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 404.27 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).