(4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone

C17H19BrClN3O2 — CID 166338802

IUPAC(4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
SMILESCCn1cc(Br)c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H19BrClN3O2/c1-2-22-11-15(18)16(20-22)17(23)21-9-7-14(8-10-21)24-13-5-3-12(19)4-6-13/h3-6,11,14H,2,7-10H2,1H3
InChIKeyWAXAWYVRLDCOGT-UHFFFAOYSA-N
MW412.72 g/mol
LogP4.00
Rot. Bonds4

About (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone

(4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone (PubChem CID 166338802) has the molecular formula C17H19BrClN3O2 and a molecular weight of 412.72 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
PubChem CID166338802
Molecular FormulaC17H19BrClN3O2
Molecular Weight412.72 g/mol
Exact Mass411.03
IUPAC Name(4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
SMILESCCn1cc(Br)c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H19BrClN3O2/c1-2-22-11-15(18)16(20-22)17(23)21-9-7-14(8-10-21)24-13-5-3-12(19)4-6-13/h3-6,11,14H,2,7-10H2,1H3
InChIKeyWAXAWYVRLDCOGT-UHFFFAOYSA-N
XLogP4.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 67168484
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
CID 69100024
(4-bromo-1-ethylpyrazol-3-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 35324906
[4-(4-chlorophenoxy)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 67170363
[4-(4-chlorophenoxy)piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 67168780
[4-(4-chlorophenoxy)piperidin-1-yl]-(1,6-naphthyridin-5-yl)methanone
CID 67168369
4-(4-chlorophenoxy)-1-ethylpiperidine;ethane
CID 143698369
[4-(4-chlorophenoxy)piperidin-1-yl]-(4,6-dihydro-1H-furo[3,4-d]pyrazol-3-yl)methanone
CID 166334274
[4-(4-chlorophenoxy)piperidin-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 166316342
1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70725620

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone (CID 166338802) is (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone is CCn1cc(Br)c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone?
The InChIKey is WAXAWYVRLDCOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3O2/c1-2-22-11-15(18)16(20-22)17(23)21-9-7-14(8-10-21)24-13-5-3-12(19)4-6-13/h3-6,11,14H,2,7-10H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone?
(4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone has a molecular weight of 412.72 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 166338802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).