methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate

C19H16BrN3O2 — CID 126754217

IUPACmethyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1cccnc1
InChIInChI=1S/C19H16BrN3O2/c1-25-19(24)17-11-22-23(14-6-2-5-13(20)8-14)18(17)16-9-15(16)12-4-3-7-21-10-12/h2-8,10-11,15-16H,9H2,1H3
InChIKeyHQZBOGFMWQWCGV-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.09
Rot. Bonds4

About methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate

methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate (PubChem CID 126754217) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate
PubChem CID126754217
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Namemethyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1cccnc1
InChIInChI=1S/C19H16BrN3O2/c1-25-19(24)17-11-22-23(14-6-2-5-13(20)8-14)18(17)16-9-15(16)12-4-3-7-21-10-12/h2-8,10-11,15-16H,9H2,1H3
InChIKeyHQZBOGFMWQWCGV-UHFFFAOYSA-N
XLogP4.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate (CID 126754217) is methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1cccnc1.
What is the InChIKey of methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate?
The InChIKey is HQZBOGFMWQWCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-25-19(24)17-11-22-23(14-6-2-5-13(20)8-14)18(17)16-9-15(16)12-4-3-7-21-10-12/h2-8,10-11,15-16H,9H2,1H3.
What are the key properties of methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate?
methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-5-(2-pyridin-3-ylcyclopropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 126754217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).