[1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone

C21H18BrF2N3O2 — CID 112836546

IUPAC[1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
SMILESO=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H18BrF2N3O2/c22-15-1-4-17(5-2-15)27-13-14(12-25-27)21(28)26-9-7-18(8-10-26)29-20-6-3-16(23)11-19(20)24/h1-6,11-13,18H,7-10H2
InChIKeyOREMBFHWCPADOB-UHFFFAOYSA-N
MW462.29 g/mol
LogP4.60
Rot. Bonds4

About [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone

[1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone (PubChem CID 112836546) has the molecular formula C21H18BrF2N3O2 and a molecular weight of 462.29 g/mol. Its IUPAC name is [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
PubChem CID112836546
Molecular FormulaC21H18BrF2N3O2
Molecular Weight462.29 g/mol
Exact Mass461.06
IUPAC Name[1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
SMILESO=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C21H18BrF2N3O2/c22-15-1-4-17(5-2-15)27-13-14(12-25-27)21(28)26-9-7-18(8-10-26)29-20-6-3-16(23)11-19(20)24/h1-6,11-13,18H,7-10H2
InChIKeyOREMBFHWCPADOB-UHFFFAOYSA-N
XLogP4.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-5-fluorophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836700
(6-bromo-1H-indol-2-yl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112843506
[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55774534
[4-(aminomethyl)phenyl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119296579
2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836343
(2-aminophenyl)-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 119944781
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 112836686
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120818431
[2-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 112843502
[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417965
4-(2,4-difluorophenoxy)-N-[1-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidine-1-carboxamide
CID 139000355
N-[4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 112836565

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone (CID 112836546) is [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone is O=C(c1cnn(-c2ccc(Br)cc2)c1)N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is OREMBFHWCPADOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O2/c22-15-1-4-17(5-2-15)27-13-14(12-25-27)21(28)26-9-7-18(8-10-26)29-20-6-3-16(23)11-19(20)24/h1-6,11-13,18H,7-10H2.
What are the key properties of [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone?
[1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 462.29 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 112836546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).