(3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C18H22BrN7O — CID 19441682

IUPAC(3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3nn4cccnc4c3Br)CC2)c(C)n1
InChIInChI=1S/C18H22BrN7O/c1-3-25-12-14(13(2)21-25)11-23-7-9-24(10-8-23)18(27)16-15(19)17-20-5-4-6-26(17)22-16/h4-6,12H,3,7-11H2,1-2H3
InChIKeyVLLVBADCKMUPMC-UHFFFAOYSA-N
MW432.33 g/mol
LogP1.97
Rot. Bonds4

About (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

(3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19441682) has the molecular formula C18H22BrN7O and a molecular weight of 432.33 g/mol. Its IUPAC name is (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19441682
Molecular FormulaC18H22BrN7O
Molecular Weight432.33 g/mol
Exact Mass431.11
IUPAC Name(3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3nn4cccnc4c3Br)CC2)c(C)n1
InChIInChI=1S/C18H22BrN7O/c1-3-25-12-14(13(2)21-25)11-23-7-9-24(10-8-23)18(27)16-15(19)17-20-5-4-6-26(17)22-16/h4-6,12H,3,7-11H2,1-2H3
InChIKeyVLLVBADCKMUPMC-UHFFFAOYSA-N
XLogP1.97
TPSA71.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-bromo-1H-pyrazol-5-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514867
3-bromo-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462168
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 19333939
(1-ethyl-5-methylpyrazol-4-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19478179
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19572343
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1-(methoxymethyl)pyrazol-3-yl]methanone
CID 19472769
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19575814
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19479156
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51594824
[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472649
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333949
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1-ethyl-3-methylpyrazol-4-yl)methanone
CID 19478097

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19441682) is (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(CN2CCN(C(=O)c3nn4cccnc4c3Br)CC2)c(C)n1.
What is the InChIKey of (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is VLLVBADCKMUPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN7O/c1-3-25-12-14(13(2)21-25)11-23-7-9-24(10-8-23)18(27)16-15(19)17-20-5-4-6-26(17)22-16/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 432.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19441682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).