2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol

C8H13N3O4 — CID 90010688

IUPAC2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol
SMILESCc1nn(C(C)(CO)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O4/c1-6-7(11(14)15)3-10(9-6)8(2,4-12)5-13/h3,12-13H,4-5H2,1-2H3
InChIKeyHZQFRSMFFAQSQV-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.20
Rot. Bonds4

About 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol

2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol (PubChem CID 90010688) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol
PubChem CID90010688
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol
SMILESCc1nn(C(C)(CO)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C8H13N3O4/c1-6-7(11(14)15)3-10(9-6)8(2,4-12)5-13/h3,12-13H,4-5H2,1-2H3
InChIKeyHZQFRSMFFAQSQV-UHFFFAOYSA-N
XLogP-0.20
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(3-methyl-4-nitro-1H-pyrazol-1-yl)acetic acid
CID 4715185
1-Tert-butyl-3-(difluoromethyl)-4-nitropyrazole
CID 122515536
1-Tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 122516573
1-[(2R)-2-(difluoromethoxy)propyl]-5-methyl-4-nitropyrazole
CID 135374247
1-[2-(Difluoromethoxy)propyl]-5-methyl-4-nitropyrazole
CID 135374248
1-[2-(Difluoromethoxy)ethyl]-5-methyl-4-nitropyrazole
CID 135374365
1-[1-(Difluoromethoxy)propan-2-yl]-5-methyl-4-nitropyrazole
CID 135374544
1-[1-(Difluoromethoxy)propan-2-yl]-3-methyl-4-nitropyrazole
CID 135374651
1-[(2R)-2-(difluoromethoxy)propyl]-3-methyl-4-nitropyrazole
CID 135374658
1-[2-(Difluoromethoxy)propyl]-3-methyl-4-nitropyrazole
CID 135374659
1-[2-(Difluoromethoxy)ethyl]-3-methyl-4-nitropyrazole
CID 135375054
3-(Difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-nitropyrazole
CID 155680550

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol?
The IUPAC name of 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol (CID 90010688) is 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol?
The canonical SMILES for 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol is Cc1nn(C(C)(CO)CO)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol?
The InChIKey is HZQFRSMFFAQSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-6-7(11(14)15)3-10(9-6)8(2,4-12)5-13/h3,12-13H,4-5H2,1-2H3.
What are the key properties of 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol?
2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol has a molecular weight of 215.21 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol is sourced from PubChem (CID 90010688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).