1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol

C12H16N4O3S — CID 66350622

IUPAC1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol
SMILESCc1nn(CC(O)CNc2ccsc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3S/c1-8-12(16(18)19)9(2)15(14-8)6-11(17)5-13-10-3-4-20-7-10/h3-4,7,11,13,17H,5-6H2,1-2H3
InChIKeyNRMXKPXPYIDKIW-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.94
Rot. Bonds6

About 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol

1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol (PubChem CID 66350622) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol
PubChem CID66350622
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol
SMILESCc1nn(CC(O)CNc2ccsc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O3S/c1-8-12(16(18)19)9(2)15(14-8)6-11(17)5-13-10-3-4-20-7-10/h3-4,7,11,13,17H,5-6H2,1-2H3
InChIKeyNRMXKPXPYIDKIW-UHFFFAOYSA-N
XLogP1.94
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol?
The IUPAC name of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol (CID 66350622) is 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol?
The canonical SMILES for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol is Cc1nn(CC(O)CNc2ccsc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol?
The InChIKey is NRMXKPXPYIDKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-8-12(16(18)19)9(2)15(14-8)6-11(17)5-13-10-3-4-20-7-10/h3-4,7,11,13,17H,5-6H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol?
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol has a molecular weight of 296.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(thiophen-3-ylamino)propan-2-ol is sourced from PubChem (CID 66350622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).