3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol

C10H14ClN3O5 — CID 137407987

IUPAC3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol
SMILESO=[N+]([O-])c1c(OCCCO)nn(C2CCOC2)c1Cl
InChIInChI=1S/C10H14ClN3O5/c11-9-8(14(16)17)10(19-4-1-3-15)12-13(9)7-2-5-18-6-7/h7,15H,1-6H2
InChIKeyVDSKEGBKINFMDC-UHFFFAOYSA-N
MW291.69 g/mol
LogP1.17
Rot. Bonds6

About 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol

3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol (PubChem CID 137407987) has the molecular formula C10H14ClN3O5 and a molecular weight of 291.69 g/mol. Its IUPAC name is 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol
PubChem CID137407987
Molecular FormulaC10H14ClN3O5
Molecular Weight291.69 g/mol
Exact Mass291.06
IUPAC Name3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol
SMILESO=[N+]([O-])c1c(OCCCO)nn(C2CCOC2)c1Cl
InChIInChI=1S/C10H14ClN3O5/c11-9-8(14(16)17)10(19-4-1-3-15)12-13(9)7-2-5-18-6-7/h7,15H,1-6H2
InChIKeyVDSKEGBKINFMDC-UHFFFAOYSA-N
XLogP1.17
TPSA99.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol?
The IUPAC name of 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol (CID 137407987) is 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol?
The canonical SMILES for 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol is O=[N+]([O-])c1c(OCCCO)nn(C2CCOC2)c1Cl.
What is the InChIKey of 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol?
The InChIKey is VDSKEGBKINFMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O5/c11-9-8(14(16)17)10(19-4-1-3-15)12-13(9)7-2-5-18-6-7/h7,15H,1-6H2.
What are the key properties of 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol?
3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol has a molecular weight of 291.69 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-nitro-1-(oxolan-3-yl)pyrazol-3-yl]oxypropan-1-ol is sourced from PubChem (CID 137407987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).