methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate

C10H11N5O4 — CID 50896784

IUPACmethyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cn2cc(C)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O4/c1-7-3-11-13(4-7)6-14-5-8(15(17)18)9(12-14)10(16)19-2/h3-5H,6H2,1-2H3
InChIKeyCXGUMJYXGCWRAS-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.59
Rot. Bonds4

About methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate

methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate (PubChem CID 50896784) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate
PubChem CID50896784
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Namemethyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cn2cc(C)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O4/c1-7-3-11-13(4-7)6-14-5-8(15(17)18)9(12-14)10(16)19-2/h3-5H,6H2,1-2H3
InChIKeyCXGUMJYXGCWRAS-UHFFFAOYSA-N
XLogP0.59
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate
CID 171561475
methyl 1-tert-butyl-4-nitropyrazole-3-carboxylate
CID 122515356
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19400609
ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263185
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19296655
methyl 2-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanoate
CID 129353772
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate (CID 50896784) is methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate is COC(=O)c1nn(Cn2cc(C)cn2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate?
The InChIKey is CXGUMJYXGCWRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c1-7-3-11-13(4-7)6-14-5-8(15(17)18)9(12-14)10(16)19-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate?
methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate has a molecular weight of 265.23 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 50896784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).