4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C22H24BrN7O — CID 41172715

IUPAC4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC[C@](C)(Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1nnnn1-c1ccc(Br)cc1
InChIInChI=1S/C22H24BrN7O/c1-5-22(3,21-25-26-27-29(21)17-13-11-16(23)12-14-17)24-19-15(2)28(4)30(20(19)31)18-9-7-6-8-10-18/h6-14,24H,5H2,1-4H3/t22-/m0/s1
InChIKeyZRPKLKZXDHCFEP-QFIPXVFZSA-N
MW482.39 g/mol
LogP3.96
Rot. Bonds6

About 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 41172715) has the molecular formula C22H24BrN7O and a molecular weight of 482.39 g/mol. Its IUPAC name is 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID41172715
Molecular FormulaC22H24BrN7O
Molecular Weight482.39 g/mol
Exact Mass481.12
IUPAC Name4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCC[C@](C)(Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1nnnn1-c1ccc(Br)cc1
InChIInChI=1S/C22H24BrN7O/c1-5-22(3,21-25-26-27-29(21)17-13-11-16(23)12-14-17)24-19-15(2)28(4)30(20(19)31)18-9-7-6-8-10-18/h6-14,24H,5H2,1-4H3/t22-/m0/s1
InChIKeyZRPKLKZXDHCFEP-QFIPXVFZSA-N
XLogP3.96
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 41172715) is 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is CC[C@](C)(Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1nnnn1-c1ccc(Br)cc1.
What is the InChIKey of 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is ZRPKLKZXDHCFEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24BrN7O/c1-5-22(3,21-25-26-27-29(21)17-13-11-16(23)12-14-17)24-19-15(2)28(4)30(20(19)31)18-9-7-6-8-10-18/h6-14,24H,5H2,1-4H3/t22-/m0/s1.
What are the key properties of 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 482.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[1-(4-bromophenyl)tetrazol-5-yl]butan-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 41172715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).