(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C19H19BrN6O — CID 122344973

IUPAC(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)ncn2)n1
InChIInChI=1S/C19H19BrN6O/c1-14-5-6-26(23-14)18-12-17(21-13-22-18)24-7-9-25(10-8-24)19(27)15-3-2-4-16(20)11-15/h2-6,11-13H,7-10H2,1H3
InChIKeyOHOSMCASROMUQD-UHFFFAOYSA-N
MW427.31 g/mol
LogP2.70
Rot. Bonds3

About (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122344973) has the molecular formula C19H19BrN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122344973
Molecular FormulaC19H19BrN6O
Molecular Weight427.31 g/mol
Exact Mass426.08
IUPAC Name(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)ncn2)n1
InChIInChI=1S/C19H19BrN6O/c1-14-5-6-26(23-14)18-12-17(21-13-22-18)24-7-9-25(10-8-24)19(27)15-3-2-4-16(20)11-15/h2-6,11-13H,7-10H2,1H3
InChIKeyOHOSMCASROMUQD-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122344795
(4-chlorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923029
2,1,3-benzothiadiazol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344734
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703906
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122344980
(6-ethoxy-3-pyridinyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344873
(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320
2,2-dimethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70704009
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122344738
1-benzothiophen-2-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344823

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122344973) is (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccn(-c2cc(N3CCN(C(=O)c4cccc(Br)c4)CC3)ncn2)n1.
What is the InChIKey of (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OHOSMCASROMUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O/c1-14-5-6-26(23-14)18-12-17(21-13-22-18)24-7-9-25(10-8-24)19(27)15-3-2-4-16(20)11-15/h2-6,11-13H,7-10H2,1H3.
What are the key properties of (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 427.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122344973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).