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

C19H16BrN3O2 — CID 126754299

IUPACmethyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1ccccn1
InChIInChI=1S/C19H16BrN3O2/c1-25-19(24)16-11-22-23(13-6-4-5-12(20)9-13)18(16)15-10-14(15)17-7-2-3-8-21-17/h2-9,11,14-15H,10H2,1H3
InChIKeyIYHYZFNELMFIJF-UHFFFAOYSA-N
MW398.26 g/mol
LogP4.09
Rot. Bonds4

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

methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate (PubChem CID 126754299) 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-2-ylcyclopropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate
PubChem CID126754299
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Namemethyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1ccccn1
InChIInChI=1S/C19H16BrN3O2/c1-25-19(24)16-11-22-23(13-6-4-5-12(20)9-13)18(16)15-10-14(15)17-7-2-3-8-21-17/h2-9,11,14-15H,10H2,1H3
InChIKeyIYHYZFNELMFIJF-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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Related Compounds

ethyl 1-phenyl-5-pyridin-4-yl-1H-pyrazole-4-carboxylate
CID 20855126
methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 827499
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
Methyl 1-phenyl-3-(3-pyridyl)pyrazole-4-carboxylate
CID 752167
ethyl 1-phenyl-3-(3-pyridinyl)-1H-pyrazole-4-carboxylate
CID 883633
benzyl 1-phenyl-3-(4-pyridinyl)-1H-pyrazole-4-carboxylate
CID 1288496
Ethyl 1-phenyl-3-pyridin-4-ylpyrazole-4-carboxylate
CID 2121566
3-(4-bromophenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2873589
methyl 1-phenyl-3-(4-pyridinyl)-1H-pyrazole-4-carboxylate
CID 2766505
Butyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137658202
ethyl 1,5-diphenyl-1H-pyrazole-4-carboxylate
CID 3764386
ethyl 1-(quinolin-5-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate
CID 22267584

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate (CID 126754299) is methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cccc(Br)c2)c1C1CC1c1ccccn1.
What is the InChIKey of methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate?
The InChIKey is IYHYZFNELMFIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-25-19(24)16-11-22-23(13-6-4-5-12(20)9-13)18(16)15-10-14(15)17-7-2-3-8-21-17/h2-9,11,14-15H,10H2,1H3.
What are the key properties of methyl 1-(3-bromophenyl)-5-(2-pyridin-2-ylcyclopropyl)pyrazole-4-carboxylate?
methyl 1-(3-bromophenyl)-5-(2-pyridin-2-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-2-ylcyclopropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 126754299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).