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

C14H13N5O5 — CID 136804724

IUPAC6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCn1c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C14H13N5O5/c1-18-13(21)11(12(20)15-14(18)22)10-6-9(16-17-10)7-2-4-8(5-3-7)19(23)24/h2-5,9,16,21H,6H2,1H3,(H,15,20,22)/t9-/m1/s1
InChIKeyPAXQGQSUPJTQJE-SECBINFHSA-N
MW331.29 g/mol
LogP0.13
Rot. Bonds3

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

6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 136804724) has the molecular formula C14H13N5O5 and a molecular weight of 331.29 g/mol. Its IUPAC name is 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
PubChem CID136804724
Molecular FormulaC14H13N5O5
Molecular Weight331.29 g/mol
Exact Mass331.09
IUPAC Name6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCn1c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C14H13N5O5/c1-18-13(21)11(12(20)15-14(18)22)10-6-9(16-17-10)7-2-4-8(5-3-7)19(23)24/h2-5,9,16,21H,6H2,1H3,(H,15,20,22)/t9-/m1/s1
InChIKeyPAXQGQSUPJTQJE-SECBINFHSA-N
XLogP0.13
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (CID 136804724) is 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is Cn1c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The InChIKey is PAXQGQSUPJTQJE-SECBINFHSA-N. The full InChI is InChI=1S/C14H13N5O5/c1-18-13(21)11(12(20)15-14(18)22)10-6-9(16-17-10)7-2-4-8(5-3-7)19(23)24/h2-5,9,16,21H,6H2,1H3,(H,15,20,22)/t9-/m1/s1.
What are the key properties of 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 331.29 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-methyl-5-[(5R)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136804724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).