1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide

C13H14BrN3O2 — CID 19272514

IUPAC1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
SMILESCCNC(=O)c1ccn(COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O2/c1-2-15-13(18)12-7-8-17(16-12)9-19-11-5-3-10(14)4-6-11/h3-8H,2,9H2,1H3,(H,15,18)
InChIKeyKTOWYTHBCBFAET-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.43
Rot. Bonds5

About 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide

1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide (PubChem CID 19272514) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
PubChem CID19272514
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
SMILESCCNC(=O)c1ccn(COc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3O2/c1-2-15-13(18)12-7-8-17(16-12)9-19-11-5-3-10(14)4-6-11/h3-8H,2,9H2,1H3,(H,15,18)
InChIKeyKTOWYTHBCBFAET-UHFFFAOYSA-N
XLogP2.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide
CID 19296548
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19328139
1-[(4-bromophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272527
1-[(4-bromophenoxy)methyl]-N-(4-methylcyclohexyl)pyrazole-3-carboxamide
CID 4774912
ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272468
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19404021
N,1-diethylpyrazole-3-carboxamide
CID 19262384
1-[(4-propan-2-ylphenoxy)methyl]-N-propylpyrazole-3-carboxamide
CID 19275922
4-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396359
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276356

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide (CID 19272514) is 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide is CCNC(=O)c1ccn(COc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide?
The InChIKey is KTOWYTHBCBFAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-2-15-13(18)12-7-8-17(16-12)9-19-11-5-3-10(14)4-6-11/h3-8H,2,9H2,1H3,(H,15,18).
What are the key properties of 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide?
1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide has a molecular weight of 324.18 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 19272514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).