(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C16H21BrN4OS — CID 19585676

IUPAC(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1
InChIInChI=1S/C16H21BrN4OS/c1-3-21-10-13(12(2)18-21)9-19-4-6-20(7-5-19)16(22)15-8-14(17)11-23-15/h8,10-11H,3-7,9H2,1-2H3
InChIKeySATDIXHWTAKMEI-UHFFFAOYSA-N
MW397.34 g/mol
LogP2.99
Rot. Bonds4

About (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19585676) has the molecular formula C16H21BrN4OS and a molecular weight of 397.34 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19585676
Molecular FormulaC16H21BrN4OS
Molecular Weight397.34 g/mol
Exact Mass396.06
IUPAC Name(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1
InChIInChI=1S/C16H21BrN4OS/c1-3-21-10-13(12(2)18-21)9-19-4-6-20(7-5-19)16(22)15-8-14(17)11-23-15/h8,10-11H,3-7,9H2,1-2H3
InChIKeySATDIXHWTAKMEI-UHFFFAOYSA-N
XLogP2.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

4-bromo-1-methyl-N-(2-thienylmethyl)-1H-pyrazole-5-carboxamide
CID 1236038
(5-bromothiophen-2-yl)(4-methyl-1H-pyrazol-1-yl)methanone
CID 1247468
(4-bromothiophen-2-yl){4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl}methanone
CID 17024486
(4,5-dimethylthiophen-2-yl){4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methanone
CID 19585599
5-(3-Pyrazol-1-ylpiperidine-1-carbonyl)thiophene-3-carboxamide
CID 53557767
5-[3-(3,5-Dimethylpyrazol-1-yl)piperidine-1-carbonyl]thiophene-3-carboxamide
CID 53571032
2-[3-(4-Methylpyrazol-1-yl)piperidine-1-carbonyl]thiophene-3-carbonitrile
CID 53580405
(2,5-Dimethylthiophen-3-yl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 53593886
[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53602920
5-[2-(Pyrazol-1-ylmethyl)piperidine-1-carbonyl]thiophene-3-carboxamide
CID 56778921
5-[2-[(4-Methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carboxamide
CID 56779106
2-[2-[(4-Methylpyrazol-1-yl)methyl]piperidine-1-carbonyl]thiophene-3-carbonitrile
CID 56779133

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19585676) is (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(CN2CCN(C(=O)c3cc(Br)cs3)CC2)c(C)n1.
What is the InChIKey of (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is SATDIXHWTAKMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4OS/c1-3-21-10-13(12(2)18-21)9-19-4-6-20(7-5-19)16(22)15-8-14(17)11-23-15/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 397.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19585676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).