(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate

C12H15N5O3 — CID 53494453

IUPAC(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1cnc(-n2cccn2)[nH]c1=O
InChIInChI=1S/C12H15N5O3/c1-2-3-5-13-12(19)20-9-8-14-11(16-10(9)18)17-7-4-6-15-17/h4,6-8H,2-3,5H2,1H3,(H,13,19)(H,14,16,18)
InChIKeyTYZRLHCINVMUJD-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.84
Rot. Bonds5

About (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate

(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate (PubChem CID 53494453) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate.

Molecular Properties

Compound Name(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate
PubChem CID53494453
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate
SMILESCCCCNC(=O)Oc1cnc(-n2cccn2)[nH]c1=O
InChIInChI=1S/C12H15N5O3/c1-2-3-5-13-12(19)20-9-8-14-11(16-10(9)18)17-7-4-6-15-17/h4,6-8H,2-3,5H2,1H3,(H,13,19)(H,14,16,18)
InChIKeyTYZRLHCINVMUJD-UHFFFAOYSA-N
XLogP0.84
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate?
The IUPAC name of (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate (CID 53494453) is (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate.
What is the SMILES notation for (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate?
The canonical SMILES for (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate is CCCCNC(=O)Oc1cnc(-n2cccn2)[nH]c1=O.
What is the InChIKey of (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate?
The InChIKey is TYZRLHCINVMUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-2-3-5-13-12(19)20-9-8-14-11(16-10(9)18)17-7-4-6-15-17/h4,6-8H,2-3,5H2,1H3,(H,13,19)(H,14,16,18).
What are the key properties of (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate?
(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate has a molecular weight of 277.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl) N-butylcarbamate is sourced from PubChem (CID 53494453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).