(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

C15H15BrClFN4O — CID 19514863

IUPAC(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1[nH]ncc1Br)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H15BrClFN4O/c16-11-8-19-20-14(11)15(23)22-6-4-21(5-7-22)9-10-12(17)2-1-3-13(10)18/h1-3,8H,4-7,9H2,(H,19,20)
InChIKeyBQHZLJGLLVTMTG-UHFFFAOYSA-N
MW401.67 g/mol
LogP2.92
Rot. Bonds3

About (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19514863) has the molecular formula C15H15BrClFN4O and a molecular weight of 401.67 g/mol. Its IUPAC name is (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19514863
Molecular FormulaC15H15BrClFN4O
Molecular Weight401.67 g/mol
Exact Mass400.01
IUPAC Name(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1[nH]ncc1Br)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C15H15BrClFN4O/c16-11-8-19-20-14(11)15(23)22-6-4-21(5-7-22)9-10-12(17)2-1-3-13(10)18/h1-3,8H,4-7,9H2,(H,19,20)
InChIKeyBQHZLJGLLVTMTG-UHFFFAOYSA-N
XLogP2.92
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
(4-chloro-1H-pyrazol-5-yl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514719
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279360
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 120640139
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472573
(4-bromo-1H-pyrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572632
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 46684946
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17457466
(3-aminocyclopentyl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119832897
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472858

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19514863) is (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1[nH]ncc1Br)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is BQHZLJGLLVTMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClFN4O/c16-11-8-19-20-14(11)15(23)22-6-4-21(5-7-22)9-10-12(17)2-1-3-13(10)18/h1-3,8H,4-7,9H2,(H,19,20).
What are the key properties of (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?
(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 401.67 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19514863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).