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

C12H15N5O3 — CID 67457648

IUPACbutyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate
SMILESCCCCOC(=O)Nc1cnc(-n2cccn2)[nH]c1=O
InChIInChI=1S/C12H15N5O3/c1-2-3-7-20-12(19)15-9-8-13-11(16-10(9)18)17-6-4-5-14-17/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,13,16,18)
InChIKeyRFYCTXKOXXOKOQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.30
Rot. Bonds5

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

butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate (PubChem CID 67457648) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate
PubChem CID67457648
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Namebutyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate
SMILESCCCCOC(=O)Nc1cnc(-n2cccn2)[nH]c1=O
InChIInChI=1S/C12H15N5O3/c1-2-3-7-20-12(19)15-9-8-13-11(16-10(9)18)17-6-4-5-14-17/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,13,16,18)
InChIKeyRFYCTXKOXXOKOQ-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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 butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate?
The IUPAC name of butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate (CID 67457648) is butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate.
What is the SMILES notation for butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate?
The canonical SMILES for butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate is CCCCOC(=O)Nc1cnc(-n2cccn2)[nH]c1=O.
What is the InChIKey of butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate?
The InChIKey is RFYCTXKOXXOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-2-3-7-20-12(19)15-9-8-13-11(16-10(9)18)17-6-4-5-14-17/h4-6,8H,2-3,7H2,1H3,(H,15,19)(H,13,16,18).
What are the key properties of butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate?
butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate has a molecular weight of 277.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)carbamate is sourced from PubChem (CID 67457648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).