methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate

C16H15BrN4O2 — CID 122508551

IUPACmethyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cnn(C)c1C
InChIInChI=1S/C16H15BrN4O2/c1-10-13(8-18-20(10)2)14-9-21(19-15(14)16(22)23-3)12-6-4-5-11(17)7-12/h4-9H,1-3H3
InChIKeyWTNJOKJAIKSZDP-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.13
Rot. Bonds3

About methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate

methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate (PubChem CID 122508551) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate
PubChem CID122508551
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Namemethyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cnn(C)c1C
InChIInChI=1S/C16H15BrN4O2/c1-10-13(8-18-20(10)2)14-9-21(19-15(14)16(22)23-3)12-6-4-5-11(17)7-12/h4-9H,1-3H3
InChIKeyWTNJOKJAIKSZDP-UHFFFAOYSA-N
XLogP3.13
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
CID 122522198
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233
ethyl 1-(3-bromophenyl)-4-[(2-fluorocyclopropyl)amino]pyrazole-3-carboxylate
CID 122508760
ethyl 1-(3-bromophenyl)-4-(cyclopropanecarbonylamino)pyrazole-3-carboxylate
CID 122522189
1-(3-bromophenyl)-4-(carbamoylamino)pyrazole-3-carboxamide
CID 11313329
methyl 1-(3-bromophenyl)-5-tert-butylpyrazole-3-carboxylate
CID 62874797
1-(3-bromophenyl)-4-nitropyrazole-3-carboxamide
CID 138694686
ethyl 1-(3-bromophenyl)-4-(cyclobutanecarbonylamino)pyrazole-3-carboxylate
CID 122522214
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
ethyl 1-(3-bromophenyl)-4-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]pyrazole-3-carboxylate
CID 122522230
1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 174881028
1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone
CID 1214642

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate (CID 122508551) is methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2cccc(Br)c2)cc1-c1cnn(C)c1C.
What is the InChIKey of methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate?
The InChIKey is WTNJOKJAIKSZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-10-13(8-18-20(10)2)14-9-21(19-15(14)16(22)23-3)12-6-4-5-11(17)7-12/h4-9H,1-3H3.
What are the key properties of methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate?
methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate has a molecular weight of 375.23 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-4-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 122508551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).