2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine

C12H13Cl2N5O3 — CID 159535434

IUPAC2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine
SMILESCc1[nH]nc(OCCCCc2nc(Cl)ncc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13Cl2N5O3/c1-7-10(19(20)21)11(18-17-7)22-5-3-2-4-9-8(13)6-15-12(14)16-9/h6H,2-5H2,1H3,(H,17,18)
InChIKeyMDNHOZBQYWLIDA-UHFFFAOYSA-N
MW346.17 g/mol
LogP3.12
Rot. Bonds7

About 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine

2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine (PubChem CID 159535434) has the molecular formula C12H13Cl2N5O3 and a molecular weight of 346.17 g/mol. Its IUPAC name is 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine.

Molecular Properties

Compound Name2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine
PubChem CID159535434
Molecular FormulaC12H13Cl2N5O3
Molecular Weight346.17 g/mol
Exact Mass345.04
IUPAC Name2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine
SMILESCc1[nH]nc(OCCCCc2nc(Cl)ncc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13Cl2N5O3/c1-7-10(19(20)21)11(18-17-7)22-5-3-2-4-9-8(13)6-15-12(14)16-9/h6H,2-5H2,1H3,(H,17,18)
InChIKeyMDNHOZBQYWLIDA-UHFFFAOYSA-N
XLogP3.12
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine?
The IUPAC name of 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine (CID 159535434) is 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine.
What is the SMILES notation for 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine?
The canonical SMILES for 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine is Cc1[nH]nc(OCCCCc2nc(Cl)ncc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine?
The InChIKey is MDNHOZBQYWLIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O3/c1-7-10(19(20)21)11(18-17-7)22-5-3-2-4-9-8(13)6-15-12(14)16-9/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine?
2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine has a molecular weight of 346.17 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butyl]pyrimidine is sourced from PubChem (CID 159535434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).