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

C19H21BrN6O3 — CID 35327021

IUPAC[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESCc1nn(Cn2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)n2)c(C)c1Br
InChIInChI=1S/C19H21BrN6O3/c1-13-17(20)14(2)26(21-13)12-25-6-5-15(22-25)18(27)23-7-9-24(10-8-23)19(28)16-4-3-11-29-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyQWZCSHYEZCSUJT-UHFFFAOYSA-N
MW461.32 g/mol
LogP2.16
Rot. Bonds4

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

[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 35327021) has the molecular formula C19H21BrN6O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
PubChem CID35327021
Molecular FormulaC19H21BrN6O3
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC Name[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
SMILESCc1nn(Cn2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)n2)c(C)c1Br
InChIInChI=1S/C19H21BrN6O3/c1-13-17(20)14(2)26(21-13)12-25-6-5-15(22-25)18(27)23-7-9-24(10-8-23)19(28)16-4-3-11-29-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyQWZCSHYEZCSUJT-UHFFFAOYSA-N
XLogP2.16
TPSA89.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 35334673
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472375
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 4773851
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 35327210
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)pyrazole-3-carboxamide
CID 35327322
[4-(1-ethyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110681725
[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472417
(1-ethylpyrazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19279222
[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844559
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19264337
2-butyl-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyridazin-3-one
CID 42161962
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325282

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (CID 35327021) is [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is Cc1nn(Cn2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)n2)c(C)c1Br.
What is the InChIKey of [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is QWZCSHYEZCSUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O3/c1-13-17(20)14(2)26(21-13)12-25-6-5-15(22-25)18(27)23-7-9-24(10-8-23)19(28)16-4-3-11-29-16/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 461.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 35327021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).