1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol

C14H18N4O3S — CID 71991638

IUPAC1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CN2CCCC2c2ccsc2)c1
InChIInChI=1S/C14H18N4O3S/c19-13(9-17-7-12(6-15-17)18(20)21)8-16-4-1-2-14(16)11-3-5-22-10-11/h3,5-7,10,13-14,19H,1-2,4,8-9H2
InChIKeyAVZYDHOLDVPDTN-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.05
Rot. Bonds6

About 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol (PubChem CID 71991638) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
PubChem CID71991638
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CN2CCCC2c2ccsc2)c1
InChIInChI=1S/C14H18N4O3S/c19-13(9-17-7-12(6-15-17)18(20)21)8-16-4-1-2-14(16)11-3-5-22-10-11/h3,5-7,10,13-14,19H,1-2,4,8-9H2
InChIKeyAVZYDHOLDVPDTN-UHFFFAOYSA-N
XLogP2.05
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol (CID 71991638) is 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CN2CCCC2c2ccsc2)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol?
The InChIKey is AVZYDHOLDVPDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c19-13(9-17-7-12(6-15-17)18(20)21)8-16-4-1-2-14(16)11-3-5-22-10-11/h3,5-7,10,13-14,19H,1-2,4,8-9H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol has a molecular weight of 322.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylpyrrolidin-1-yl)propan-2-ol is sourced from PubChem (CID 71991638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).