1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C12H16N4O3S — CID 62056205

IUPAC1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc(CNCC(O)Cn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C12H16N4O3S/c1-9-2-3-12(20-9)6-13-5-11(17)8-15-7-10(4-14-15)16(18)19/h2-4,7,11,13,17H,5-6,8H2,1H3
InChIKeyBACUMCPFNQKBHV-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.31
Rot. Bonds7

About 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 62056205) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID62056205
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc(CNCC(O)Cn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C12H16N4O3S/c1-9-2-3-12(20-9)6-13-5-11(17)8-15-7-10(4-14-15)16(18)19/h2-4,7,11,13,17H,5-6,8H2,1H3
InChIKeyBACUMCPFNQKBHV-UHFFFAOYSA-N
XLogP1.31
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.31
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-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 62056205) is 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1ccc(CNCC(O)Cn2cc([N+](=O)[O-])cn2)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is BACUMCPFNQKBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-9-2-3-12(20-9)6-13-5-11(17)8-15-7-10(4-14-15)16(18)19/h2-4,7,11,13,17H,5-6,8H2,1H3.
What are the key properties of 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 296.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 62056205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).