methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate

C10H14ClN3O4 — CID 114282511

IUPACmethyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)n1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H14ClN3O4/c1-6(2)4-8(10(15)18-3)13-5-7(11)9(12-13)14(16)17/h5-6,8H,4H2,1-3H3/t8-/m1/s1
InChIKeyAJNSMQXUDAEFNO-MRVPVSSYSA-N
MW275.69 g/mol
LogP2.20
Rot. Bonds5

About methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate

methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate (PubChem CID 114282511) has the molecular formula C10H14ClN3O4 and a molecular weight of 275.69 g/mol. Its IUPAC name is methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate
PubChem CID114282511
Molecular FormulaC10H14ClN3O4
Molecular Weight275.69 g/mol
Exact Mass275.07
IUPAC Namemethyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)n1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H14ClN3O4/c1-6(2)4-8(10(15)18-3)13-5-7(11)9(12-13)14(16)17/h5-6,8H,4H2,1-3H3/t8-/m1/s1
InChIKeyAJNSMQXUDAEFNO-MRVPVSSYSA-N
XLogP2.20
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 52.20
H-Bond Donors ≤ 50
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

methyl (2S)-2-(4-chloro-3-nitropyrazol-1-yl)propanoate
CID 107427719
3-(4-chloro-3-nitropyrazol-1-yl)-2-methylbutanoic acid
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methyl 2-(4-methyl-3-nitropyrazol-1-yl)hexanoate
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methyl (2R)-2-(4-methyl-3-nitropyrazol-1-yl)propanoate
CID 107427720
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
2-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-propan-2-ylprop-2-en-1-amine
CID 103072475
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504
2-(4-bromo-3-nitropyrazol-1-yl)propanehydrazide
CID 63581855
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
4-(4-chloro-3-nitropyrazol-1-yl)-3-hydroxybutanoic acid
CID 82776010
1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine
CID 170865082
methyl (2R)-2-(2-methyl-4-nitroimidazol-1-yl)propanoate
CID 15163431

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate (CID 114282511) is methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)n1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate?
The InChIKey is AJNSMQXUDAEFNO-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H14ClN3O4/c1-6(2)4-8(10(15)18-3)13-5-7(11)9(12-13)14(16)17/h5-6,8H,4H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate?
methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate has a molecular weight of 275.69 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-chloro-3-nitropyrazol-1-yl)-4-methylpentanoate is sourced from PubChem (CID 114282511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).