ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate

C14H16BrN3O2 — CID 142797746

IUPACethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Br)ccn2)c1C(C)C
InChIInChI=1S/C14H16BrN3O2/c1-4-20-14(19)11-8-17-18(13(11)9(2)3)12-7-10(15)5-6-16-12/h5-9H,4H2,1-3H3
InChIKeyABOCBOISDZQMRR-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.33
Rot. Bonds4

About ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate

ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate (PubChem CID 142797746) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate
PubChem CID142797746
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Nameethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Br)ccn2)c1C(C)C
InChIInChI=1S/C14H16BrN3O2/c1-4-20-14(19)11-8-17-18(13(11)9(2)3)12-7-10(15)5-6-16-12/h5-9H,4H2,1-3H3
InChIKeyABOCBOISDZQMRR-UHFFFAOYSA-N
XLogP3.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]carbamate
CID 46429270
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
CID 53429357
ethyl 1-benzyl-5-propan-2-ylpyrazole-4-carboxylate
CID 60768852
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604992
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46458881
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605384
ethyl 1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazole-4-carboxylate
CID 55173850
ethyl 1-(6-bromo-2-pyridinyl)-5-ethylpyrazole-4-carboxylate
CID 118626278
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55704928
ethyl 4-bromo-6-propan-2-ylpyridine-3-carboxylate
CID 172993527

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate (CID 142797746) is ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Br)ccn2)c1C(C)C.
What is the InChIKey of ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is ABOCBOISDZQMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-4-20-14(19)11-8-17-18(13(11)9(2)3)12-7-10(15)5-6-16-12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate?
ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 338.21 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-2-pyridinyl)-5-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 142797746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).