1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione

C19H17F3N6O2 — CID 10158974

IUPAC1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C19H17F3N6O2/c1-2-6-28-17(29)14-16(26-18(28)30)25-15(24-14)12-8-23-27(10-12)9-11-4-3-5-13(7-11)19(20,21)22/h3-5,7-8,10H,2,6,9H2,1H3,(H,24,25)(H,26,30)
InChIKeySEKFWEUZFWPIIW-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.75
Rot. Bonds5

About 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione

1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (PubChem CID 10158974) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
PubChem CID10158974
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIInChI=1S/C19H17F3N6O2/c1-2-6-28-17(29)14-16(26-18(28)30)25-15(24-14)12-8-23-27(10-12)9-11-4-3-5-13(7-11)19(20,21)22/h3-5,7-8,10H,2,6,9H2,1H3,(H,24,25)(H,26,30)
InChIKeySEKFWEUZFWPIIW-UHFFFAOYSA-N
XLogP2.75
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11270783
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CID 11774068
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CID 9822488
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CID 44236421
CID 44236421
CID 66894241
CID 66894241
CID 165414915
CID 165414915
CID 11705261
CID 11705261
CID 1289753
CID 1289753
CID 9821879
CID 9821879
CID 9870396
CID 9870396
CID 9890439
CID 9890439
CID 10150517
CID 10150517

Frequently Asked Questions

What is the IUPAC name of 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (CID 10158974) is 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O.
What is the InChIKey of 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The InChIKey is SEKFWEUZFWPIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-2-6-28-17(29)14-16(26-18(28)30)25-15(24-14)12-8-23-27(10-12)9-11-4-3-5-13(7-11)19(20,21)22/h3-5,7-8,10H,2,6,9H2,1H3,(H,24,25)(H,26,30).
What are the key properties of 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione has a molecular weight of 418.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 10158974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).