(hydroxyamino)methyl 1-methylpyrazole-3-carboxylate

C6H9N3O3 — CID 175789091

IUPAC(hydroxyamino)methyl 1-methylpyrazole-3-carboxylate
SMILESCn1ccc(C(=O)OCNO)n1
InChIInChI=1S/C6H9N3O3/c1-9-3-2-5(8-9)6(10)12-4-7-11/h2-3,7,11H,4H2,1H3
InChIKeyBVLXHDYKQFTFHU-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.49
Rot. Bonds3

About (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate

(hydroxyamino)methyl 1-methylpyrazole-3-carboxylate (PubChem CID 175789091) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(hydroxyamino)methyl 1-methylpyrazole-3-carboxylate
PubChem CID175789091
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(hydroxyamino)methyl 1-methylpyrazole-3-carboxylate
SMILESCn1ccc(C(=O)OCNO)n1
InChIInChI=1S/C6H9N3O3/c1-9-3-2-5(8-9)6(10)12-4-7-11/h2-3,7,11H,4H2,1H3
InChIKeyBVLXHDYKQFTFHU-UHFFFAOYSA-N
XLogP-0.49
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrazole-3-carboxamide
CID 13464586
[2-(4-methylanilino)-2-oxoethyl] 1-methylpyrazole-3-carboxylate
CID 653594
ethyl 4-(1-methylpyrazol-3-yl)-2,4-dioxobutanoate
CID 103119226
N-(2-amino-2-sulfanylideneethyl)-1-methylpyrazole-3-carboxamide
CID 103117884
2-ethoxy-1-(1-methylpyrazol-3-yl)ethanone
CID 79567430
2-(cyclopropylmethylamino)-1-(1-methylpyrazol-3-yl)ethanone
CID 103133024
N-(1,3-dihydroxypropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 104580688
N-[(2R)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763827
N-[(2S)-butan-2-yl]-1-methylpyrazole-3-carboxamide
CID 35763828
2-ethoxy-1-(1-methylpyrazol-3-yl)propan-1-one
CID 103130398
N-[(2S)-2-hydroxypropyl]-1-methylpyrazole-3-carboxamide
CID 103884663
N-(1-chloropropan-2-yl)-1-methylpyrazole-3-carboxamide
CID 103122581

Frequently Asked Questions

What is the IUPAC name of (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate?
The IUPAC name of (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate (CID 175789091) is (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate.
What is the SMILES notation for (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate?
The canonical SMILES for (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate is Cn1ccc(C(=O)OCNO)n1.
What is the InChIKey of (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate?
The InChIKey is BVLXHDYKQFTFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-9-3-2-5(8-9)6(10)12-4-7-11/h2-3,7,11H,4H2,1H3.
What are the key properties of (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate?
(hydroxyamino)methyl 1-methylpyrazole-3-carboxylate has a molecular weight of 171.16 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (hydroxyamino)methyl 1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 175789091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).