6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione

C18H22N4O5 — CID 135577620

IUPAC6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione
SMILESCOCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O5/c1-26-9-3-8-22-17(24)15(16(23)19-18(22)25)14-10-13(20-21-14)11-4-6-12(27-2)7-5-11/h4-7,13,20,24H,3,8-10H2,1-2H3,(H,19,23,25)/t13-/m0/s1
InChIKeySTPGDDZPAWNZKL-ZDUSSCGKSA-N
MW374.40 g/mol
LogP0.73
Rot. Bonds7

About 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione

6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione (PubChem CID 135577620) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione
PubChem CID135577620
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione
SMILESCOCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O5/c1-26-9-3-8-22-17(24)15(16(23)19-18(22)25)14-10-13(20-21-14)11-4-6-12(27-2)7-5-11/h4-7,13,20,24H,3,8-10H2,1-2H3,(H,19,23,25)/t13-/m0/s1
InChIKeySTPGDDZPAWNZKL-ZDUSSCGKSA-N
XLogP0.73
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione (CID 135577620) is 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione is COCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The InChIKey is STPGDDZPAWNZKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-26-9-3-8-22-17(24)15(16(23)19-18(22)25)14-10-13(20-21-14)11-4-6-12(27-2)7-5-11/h4-7,13,20,24H,3,8-10H2,1-2H3,(H,19,23,25)/t13-/m0/s1.
What are the key properties of 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione?
6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione has a molecular weight of 374.40 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135577620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).