(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone

C21H22BrN5O — CID 56764533

IUPAC(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C21H22BrN5O/c1-15-20(16(2)27(24-15)19-6-4-3-5-7-19)25-8-10-26(11-9-25)21(28)17-12-18(22)14-23-13-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyBIDOBKIFNQTMJD-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.61
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone (PubChem CID 56764533) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
PubChem CID56764533
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C21H22BrN5O/c1-15-20(16(2)27(24-15)19-6-4-3-5-7-19)25-8-10-26(11-9-25)21(28)17-12-18(22)14-23-13-17/h3-7,12-14H,8-11H2,1-2H3
InChIKeyBIDOBKIFNQTMJD-UHFFFAOYSA-N
XLogP3.61
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-butoxyphenyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506637
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]butan-1-one
CID 90506606
N,N-diethyl-5-(4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109106558
(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506372
cyclopentyl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506616
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 90506613
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 90506631
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
1-(3-bromophenyl)-4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506600
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
[5-(diethylamino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109237509
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone (CID 56764533) is (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone is Cc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)c2cncc(Br)c2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone?
The InChIKey is BIDOBKIFNQTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c1-15-20(16(2)27(24-15)19-6-4-3-5-7-19)25-8-10-26(11-9-25)21(28)17-12-18(22)14-23-13-17/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone has a molecular weight of 440.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56764533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).