3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione

C19H22BrN5O2 — CID 23822744

IUPAC3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione
SMILESCn1c(=O)[nH]c(=O)c2c1c(N1CCCCCC1)nn2Cc1cccc(Br)c1
InChIInChI=1S/C19H22BrN5O2/c1-23-15-16(18(26)21-19(23)27)25(12-13-7-6-8-14(20)11-13)22-17(15)24-9-4-2-3-5-10-24/h6-8,11H,2-5,9-10,12H2,1H3,(H,21,26,27)
InChIKeyCACSSLFGMKNKAL-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.61
Rot. Bonds3

About 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione

3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione (PubChem CID 23822744) has the molecular formula C19H22BrN5O2 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione
PubChem CID23822744
Molecular FormulaC19H22BrN5O2
Molecular Weight432.32 g/mol
Exact Mass431.10
IUPAC Name3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione
SMILESCn1c(=O)[nH]c(=O)c2c1c(N1CCCCCC1)nn2Cc1cccc(Br)c1
InChIInChI=1S/C19H22BrN5O2/c1-23-15-16(18(26)21-19(23)27)25(12-13-7-6-8-14(20)11-13)22-17(15)24-9-4-2-3-5-10-24/h6-8,11H,2-5,9-10,12H2,1H3,(H,21,26,27)
InChIKeyCACSSLFGMKNKAL-UHFFFAOYSA-N
XLogP2.61
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione?
The IUPAC name of 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione (CID 23822744) is 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione is Cn1c(=O)[nH]c(=O)c2c1c(N1CCCCCC1)nn2Cc1cccc(Br)c1.
What is the InChIKey of 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione?
The InChIKey is CACSSLFGMKNKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2/c1-23-15-16(18(26)21-19(23)27)25(12-13-7-6-8-14(20)11-13)22-17(15)24-9-4-2-3-5-10-24/h6-8,11H,2-5,9-10,12H2,1H3,(H,21,26,27).
What are the key properties of 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione?
3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione has a molecular weight of 432.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-[(3-bromophenyl)methyl]-4-methylpyrazolo[4,3-d]pyrimidine-5,7-dione is sourced from PubChem (CID 23822744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).