(2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol

C11H11N7O3S — CID 99838594

IUPAC(2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@@H](O)Cn2nnc(-c3cccs3)n2)c1
InChIInChI=1S/C11H11N7O3S/c19-9(6-16-5-8(4-12-16)18(20)21)7-17-14-11(13-15-17)10-2-1-3-22-10/h1-5,9,19H,6-7H2/t9-/m1/s1
InChIKeyBRZUPPPPFVWVDP-SECBINFHSA-N
MW321.32 g/mol
LogP0.57
Rot. Bonds6

About (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol

(2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol (PubChem CID 99838594) has the molecular formula C11H11N7O3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol
PubChem CID99838594
Molecular FormulaC11H11N7O3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@@H](O)Cn2nnc(-c3cccs3)n2)c1
InChIInChI=1S/C11H11N7O3S/c19-9(6-16-5-8(4-12-16)18(20)21)7-17-14-11(13-15-17)10-2-1-3-22-10/h1-5,9,19H,6-7H2/t9-/m1/s1
InChIKeyBRZUPPPPFVWVDP-SECBINFHSA-N
XLogP0.57
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol (CID 99838594) is (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol is O=[N+]([O-])c1cnn(C[C@@H](O)Cn2nnc(-c3cccs3)n2)c1.
What is the InChIKey of (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol?
The InChIKey is BRZUPPPPFVWVDP-SECBINFHSA-N. The full InChI is InChI=1S/C11H11N7O3S/c19-9(6-16-5-8(4-12-16)18(20)21)7-17-14-11(13-15-17)10-2-1-3-22-10/h1-5,9,19H,6-7H2/t9-/m1/s1.
What are the key properties of (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol?
(2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol has a molecular weight of 321.32 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-nitropyrazol-1-yl)-3-(5-thiophen-2-yltetrazol-2-yl)propan-2-ol is sourced from PubChem (CID 99838594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).