methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate

C15H16BrN3O3 — CID 154156832

IUPACmethyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CBr
InChIInChI=1S/C15H16BrN3O3/c1-10(11-6-4-3-5-7-11)19-9-12(17-13(20)8-16)14(18-19)15(21)22-2/h3-7,9-10H,8H2,1-2H3,(H,17,20)
InChIKeyFUSLSOODOJXUKM-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.61
Rot. Bonds5

About methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate

methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate (PubChem CID 154156832) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
PubChem CID154156832
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Namemethyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CBr
InChIInChI=1S/C15H16BrN3O3/c1-10(11-6-4-3-5-7-11)19-9-12(17-13(20)8-16)14(18-19)15(21)22-2/h3-7,9-10H,8H2,1-2H3,(H,17,20)
InChIKeyFUSLSOODOJXUKM-UHFFFAOYSA-N
XLogP2.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154433499
methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154433505
1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid
CID 150216124
4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
CID 107345520
2-bromo-N-[3-(methoxymethyl)-1-(2-phenylethyl)pyrazol-4-yl]acetamide
CID 67198226
3,4-dimethyl-1-(1-phenylethyl)pyrazole;ethane
CID 145058285
methyl 5-amino-1-(2-phenylpropyl)imidazole-4-carboxylate
CID 103546066
2-(2-hydroxyphenyl)-N-[1-(1-phenylethyl)pyrazol-3-yl]acetamide
CID 71970163
methyl 1-phenyl-4-(phenylmethoxycarbonylamino)pyrazole-3-carboxylate
CID 176705772
methyl 3-ethyl-5-methyl-1-(1-phenylethyl)pyrazole-4-carboxylate
CID 152766638
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
4,4,4-trifluoro-N-[1-[(1S)-1-phenylethyl]pyrazol-3-yl]butanamide
CID 97089043

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate (CID 154156832) is methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CBr.
What is the InChIKey of methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is FUSLSOODOJXUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-10(11-6-4-3-5-7-11)19-9-12(17-13(20)8-16)14(18-19)15(21)22-2/h3-7,9-10H,8H2,1-2H3,(H,17,20).
What are the key properties of methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 366.22 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 154156832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).