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

C17H18Cl2N4O4 — CID 135601508

IUPAC5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione
SMILESCOCCCn1c(O)c(C2=NN[C@@H](c3ccc(Cl)cc3Cl)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18Cl2N4O4/c1-27-6-2-5-23-16(25)14(15(24)20-17(23)26)13-8-12(21-22-13)10-4-3-9(18)7-11(10)19/h3-4,7,12,21,25H,2,5-6,8H2,1H3,(H,20,24,26)/t12-/m1/s1
InChIKeyPTZIGLKWIYVJCP-GFCCVEGCSA-N
MW413.26 g/mol
LogP2.02
Rot. Bonds6

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

5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione (PubChem CID 135601508) has the molecular formula C17H18Cl2N4O4 and a molecular weight of 413.26 g/mol. Its IUPAC name is 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione
PubChem CID135601508
Molecular FormulaC17H18Cl2N4O4
Molecular Weight413.26 g/mol
Exact Mass412.07
IUPAC Name5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione
SMILESCOCCCn1c(O)c(C2=NN[C@@H](c3ccc(Cl)cc3Cl)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18Cl2N4O4/c1-27-6-2-5-23-16(25)14(15(24)20-17(23)26)13-8-12(21-22-13)10-4-3-9(18)7-11(10)19/h3-4,7,12,21,25H,2,5-6,8H2,1H3,(H,20,24,26)/t12-/m1/s1
InChIKeyPTZIGLKWIYVJCP-GFCCVEGCSA-N
XLogP2.02
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione (CID 135601508) is 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione is COCCCn1c(O)c(C2=NN[C@@H](c3ccc(Cl)cc3Cl)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione?
The InChIKey is PTZIGLKWIYVJCP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18Cl2N4O4/c1-27-6-2-5-23-16(25)14(15(24)20-17(23)26)13-8-12(21-22-13)10-4-3-9(18)7-11(10)19/h3-4,7,12,21,25H,2,5-6,8H2,1H3,(H,20,24,26)/t12-/m1/s1.
What are the key properties of 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione?
5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione has a molecular weight of 413.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R)-5-(2,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(3-methoxypropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135601508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).