5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol

C9H16N3O4+ — CID 142238498

IUPAC5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol
SMILESCCCCc1[nH][nH+]c(C(=O)O)c1N=O.CO
InChIInChI=1S/C8H11N3O3.CH4O/c1-2-3-4-5-6(11-14)7(8(12)13)10-9-5;1-2/h2-4H2,1H3,(H,9,10)(H,12,13);2H,1H3/p+1
InChIKeyMMYZYTJYRIIOQC-UHFFFAOYSA-O
MW230.24 g/mol
LogP0.88
Rot. Bonds5

About 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol

5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol (PubChem CID 142238498) has the molecular formula C9H16N3O4+ and a molecular weight of 230.24 g/mol. Its IUPAC name is 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol.

Molecular Properties

Compound Name5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol
PubChem CID142238498
Molecular FormulaC9H16N3O4+
Molecular Weight230.24 g/mol
Exact Mass230.11
IUPAC Name5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol
SMILESCCCCc1[nH][nH+]c(C(=O)O)c1N=O.CO
InChIInChI=1S/C8H11N3O3.CH4O/c1-2-3-4-5-6(11-14)7(8(12)13)10-9-5;1-2/h2-4H2,1H3,(H,9,10)(H,12,13);2H,1H3/p+1
InChIKeyMMYZYTJYRIIOQC-UHFFFAOYSA-O
XLogP0.88
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid
CID 179351
5-ethyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 11401182
4-nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 12150601
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
CID 16780612
4-fluoro-5-heptyl-1H-pyrazole-3-carboxylic acid
CID 68850194
5-decyl-4-fluoro-1H-pyrazole-3-carboxylic acid
CID 68850527
4-fluoro-5-octyl-1H-pyrazole-3-carboxylic acid
CID 68851491
4-fluoro-5-nonyl-1H-pyrazole-3-carboxylic acid
CID 68851725
4-fluoro-5-undecyl-1H-pyrazole-3-carboxylic acid
CID 68852172
4-amino-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 22277424
5-Isobutyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 10965851
3-tert-butyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 22277429

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol?
The IUPAC name of 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol (CID 142238498) is 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol.
What is the SMILES notation for 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol?
The canonical SMILES for 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol is CCCCc1[nH][nH+]c(C(=O)O)c1N=O.CO.
What is the InChIKey of 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol?
The InChIKey is MMYZYTJYRIIOQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N3O3.CH4O/c1-2-3-4-5-6(11-14)7(8(12)13)10-9-5;1-2/h2-4H2,1H3,(H,9,10)(H,12,13);2H,1H3/p+1.
What are the key properties of 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol?
5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol has a molecular weight of 230.24 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol is sourced from PubChem (CID 142238498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).