(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone

C16H19BrClN5O — CID 56567186

IUPAC(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCN(c3ncccc3Cl)CC2)c1Br
InChIInChI=1S/C16H19BrClN5O/c1-10(2)13-12(17)14(21-20-13)16(24)23-8-6-22(7-9-23)15-11(18)4-3-5-19-15/h3-5,10H,6-9H2,1-2H3,(H,20,21)
InChIKeyKPMSEAMJJUPGQU-UHFFFAOYSA-N
MW412.72 g/mol
LogP3.31
Rot. Bonds3

About (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone

(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 56567186) has the molecular formula C16H19BrClN5O and a molecular weight of 412.72 g/mol. Its IUPAC name is (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID56567186
Molecular FormulaC16H19BrClN5O
Molecular Weight412.72 g/mol
Exact Mass411.05
IUPAC Name(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
SMILESCC(C)c1[nH]nc(C(=O)N2CCN(c3ncccc3Cl)CC2)c1Br
InChIInChI=1S/C16H19BrClN5O/c1-10(2)13-12(17)14(21-20-13)16(24)23-8-6-22(7-9-23)15-11(18)4-3-5-19-15/h3-5,10H,6-9H2,1-2H3,(H,20,21)
InChIKeyKPMSEAMJJUPGQU-UHFFFAOYSA-N
XLogP3.31
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 56564765
1-[4-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 56567212
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 56566868
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 56559800
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56560419
(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
CID 167772896
1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 56560382
3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120872757
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924
[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119423630
(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 84597263
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 56567572

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone (CID 56567186) is (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone is CC(C)c1[nH]nc(C(=O)N2CCN(c3ncccc3Cl)CC2)c1Br.
What is the InChIKey of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is KPMSEAMJJUPGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClN5O/c1-10(2)13-12(17)14(21-20-13)16(24)23-8-6-22(7-9-23)15-11(18)4-3-5-19-15/h3-5,10H,6-9H2,1-2H3,(H,20,21).
What are the key properties of (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone?
(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 412.72 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56567186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).