8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C21H23ClN6O2 — CID 11575498

IUPAC8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(Cl)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H23ClN6O2/c1-3-8-27-19-17(20(29)28(9-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-6-5-7-16(22)10-14/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H,24,25)
InChIKeyBHVNIIMPUODVIW-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.27
Rot. Bonds7

About 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11575498) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11575498
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(Cl)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H23ClN6O2/c1-3-8-27-19-17(20(29)28(9-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-6-5-7-16(22)10-14/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H,24,25)
InChIKeyBHVNIIMPUODVIW-UHFFFAOYSA-N
XLogP3.27
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 11270783
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CID 44236421
CID 58063225
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CID 66894241
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CID 129116708
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CID 53669
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CID 11705261
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CID 9821879
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CID 9870396

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11575498) is 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(Cl)c4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is BHVNIIMPUODVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-3-8-27-19-17(20(29)28(9-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-6-5-7-16(22)10-14/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H,24,25).
What are the key properties of 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 426.91 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11575498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).