1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione

C21H26N4O4 — CID 136804499

IUPAC1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccccc1[C@H]1CC(c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)=NN1
InChIInChI=1S/C21H26N4O4/c1-2-29-17-11-7-6-10-14(17)15-12-16(24-23-15)18-19(26)22-21(28)25(20(18)27)13-8-4-3-5-9-13/h6-7,10-11,13,15,23,27H,2-5,8-9,12H2,1H3,(H,22,26,28)/t15-/m1/s1
InChIKeyXLRIVKXDUJFTQA-OAHLLOKOSA-N
MW398.46 g/mol
LogP2.58
Rot. Bonds5

About 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione

1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804499) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID136804499
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccccc1[C@H]1CC(c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)=NN1
InChIInChI=1S/C21H26N4O4/c1-2-29-17-11-7-6-10-14(17)15-12-16(24-23-15)18-19(26)22-21(28)25(20(18)27)13-8-4-3-5-9-13/h6-7,10-11,13,15,23,27H,2-5,8-9,12H2,1H3,(H,22,26,28)/t15-/m1/s1
InChIKeyXLRIVKXDUJFTQA-OAHLLOKOSA-N
XLogP2.58
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione (CID 136804499) is 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione is CCOc1ccccc1[C@H]1CC(c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)=NN1.
What is the InChIKey of 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is XLRIVKXDUJFTQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-29-17-11-7-6-10-14(17)15-12-16(24-23-15)18-19(26)22-21(28)25(20(18)27)13-8-4-3-5-9-13/h6-7,10-11,13,15,23,27H,2-5,8-9,12H2,1H3,(H,22,26,28)/t15-/m1/s1.
What are the key properties of 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione?
1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 398.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).