[4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

C15H17BrN4O3 — CID 1028370

IUPAC[4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1Br
InChIInChI=1S/C15H17BrN4O3/c1-10-12(16)13(18(2)17-10)15(22)20-7-5-19(6-8-20)14(21)11-4-3-9-23-11/h3-4,9H,5-8H2,1-2H3
InChIKeySJPFDWVQKKERGA-UHFFFAOYSA-N
MW381.23 g/mol
LogP1.68
Rot. Bonds2

About [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 1028370) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID1028370
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name[4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1Br
InChIInChI=1S/C15H17BrN4O3/c1-10-12(16)13(18(2)17-10)15(22)20-7-5-19(6-8-20)14(21)11-4-3-9-23-11/h3-4,9H,5-8H2,1-2H3
InChIKeySJPFDWVQKKERGA-UHFFFAOYSA-N
XLogP1.68
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
CID 6499777
n-(3-(3,5-Dimethyl-1h-pyrazol-1-yl)propyl)furan-2-carboxamide
CID 19293679
(4-Bromo-3,5-dimethylpyrazol-1-yl)-(furan-2-yl)methanone
CID 672849
5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(tert-butyl)-2-furamide
CID 3239894
1-{5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furoyl}-4-(2-furoyl)piperazine
CID 3243739
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1100801
1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-furoyl)piperazine
CID 4605259
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide
CID 16191525
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2453904
5-bromo-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)furan-2-carboxamide
CID 4770337
5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-cyclohexyl-2-furamide
CID 2056590
(3,5-dimethyl-1H-pyrazol-1-yl)(furan-2-yl)methanone
CID 786123

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (CID 1028370) is [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is Cc1nn(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1Br.
What is the InChIKey of [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is SJPFDWVQKKERGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-10-12(16)13(18(2)17-10)15(22)20-7-5-19(6-8-20)14(21)11-4-3-9-23-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 381.23 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-1,3-dimethylpyrazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 1028370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).