(4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate

C17H13BrN2O3 — CID 32990131

IUPAC(4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O3/c1-22-15-11-20(13-5-3-2-4-6-13)19-16(15)17(21)23-14-9-7-12(18)8-10-14/h2-11H,1H3
InChIKeyDTFYSMKAOVUEAM-UHFFFAOYSA-N
MW373.21 g/mol
LogP3.86
Rot. Bonds4

About (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate

(4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 32990131) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID32990131
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC Name(4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O3/c1-22-15-11-20(13-5-3-2-4-6-13)19-16(15)17(21)23-14-9-7-12(18)8-10-14/h2-11H,1H3
InChIKeyDTFYSMKAOVUEAM-UHFFFAOYSA-N
XLogP3.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate
CID 9456471
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
1H-indazol-4-yl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 51128607
4-methoxy-1-phenyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 17440224
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
(2-methylcyclopropyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 71885554
[(1S,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95222959
[(1R,2S)-2-methylcyclopropyl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 95040685
N-(2-bromo-4-methylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 27844853
4-methoxy-1-phenyl-N-pyridin-2-ylpyrazole-3-carboxamide
CID 24538158
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 27847993
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523472

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 32990131) is (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is DTFYSMKAOVUEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c1-22-15-11-20(13-5-3-2-4-6-13)19-16(15)17(21)23-14-9-7-12(18)8-10-14/h2-11H,1H3.
What are the key properties of (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate?
(4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 373.21 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 32990131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).