3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide

C8H12N4O5 — CID 143738386

IUPAC3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCCC(O)(O)c1nn(C)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O5/c1-3-8(14,15)6-4(12(16)17)5(7(9)13)11(2)10-6/h14-15H,3H2,1-2H3,(H2,9,13)
InChIKeyAZIJLGJKSLGIIP-UHFFFAOYSA-N
MW244.21 g/mol
LogP-1.03
Rot. Bonds4

About 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide

3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 143738386) has the molecular formula C8H12N4O5 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID143738386
Molecular FormulaC8H12N4O5
Molecular Weight244.21 g/mol
Exact Mass244.08
IUPAC Name3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCCC(O)(O)c1nn(C)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O5/c1-3-8(14,15)6-4(12(16)17)5(7(9)13)11(2)10-6/h14-15H,3H2,1-2H3,(H2,9,13)
InChIKeyAZIJLGJKSLGIIP-UHFFFAOYSA-N
XLogP-1.03
TPSA144.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid
CID 2754500
3-(tert-Butyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 7174457
3-Isopropyl-1-methyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 7174459
3-Ethyl-1-methyl-4-nitro-1h-pyrazole-5-carboxylic acid
CID 7174461
1-Methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
CID 11020225
1-(Methyl-D3)-4-nitro-3-propyl-1H-pyrazole-5-carboxylic Acid
CID 12082470
1-Ethyl-4-nitro-3-propyl-1H-pyrazole-5-carboxylic acid
CID 21860882
3-Butan-2-yl-1-ethyl-4-nitropyrazole-5-carboxylic acid
CID 22281645
3-Butyl-1-ethyl-4-nitropyrazole-5-carboxylic acid
CID 22281663
1,3-Diethyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 24728979
1-(Methyl)-4-nitro-3-(2,2,3,3,3-D5-propyl)-1H-pyrazole-5-carboxylic Acid
CID 57814309
3-(1,1-Dideuteriopropyl)-4-nitro-1-(trideuteriomethyl)pyrazole-5-carboxylic acid
CID 59776573

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 143738386) is 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide is CCC(O)(O)c1nn(C)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is AZIJLGJKSLGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O5/c1-3-8(14,15)6-4(12(16)17)5(7(9)13)11(2)10-6/h14-15H,3H2,1-2H3,(H2,9,13).
What are the key properties of 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide?
3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 244.21 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 143738386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).