4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole

C12H14ClN5O6S — CID 20655084

IUPAC4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole
SMILESCn1nc(-n2ncc([N+](=O)[O-])c2C2OCCCO2)c(Cl)c1S(C)(=O)=O
InChIInChI=1S/C12H14ClN5O6S/c1-16-11(25(2,21)22)8(13)10(15-16)17-9(7(6-14-17)18(19)20)12-23-4-3-5-24-12/h6,12H,3-5H2,1-2H3
InChIKeyVPCGKXWSWAQWGD-UHFFFAOYSA-N
MW391.79 g/mol
LogP1.01
Rot. Bonds4

About 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole

4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole (PubChem CID 20655084) has the molecular formula C12H14ClN5O6S and a molecular weight of 391.79 g/mol. Its IUPAC name is 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole.

Molecular Properties

Compound Name4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole
PubChem CID20655084
Molecular FormulaC12H14ClN5O6S
Molecular Weight391.79 g/mol
Exact Mass391.04
IUPAC Name4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole
SMILESCn1nc(-n2ncc([N+](=O)[O-])c2C2OCCCO2)c(Cl)c1S(C)(=O)=O
InChIInChI=1S/C12H14ClN5O6S/c1-16-11(25(2,21)22)8(13)10(15-16)17-9(7(6-14-17)18(19)20)12-23-4-3-5-24-12/h6,12H,3-5H2,1-2H3
InChIKeyVPCGKXWSWAQWGD-UHFFFAOYSA-N
XLogP1.01
TPSA131.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole?
The IUPAC name of 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole (CID 20655084) is 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole.
What is the SMILES notation for 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole?
The canonical SMILES for 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole is Cn1nc(-n2ncc([N+](=O)[O-])c2C2OCCCO2)c(Cl)c1S(C)(=O)=O.
What is the InChIKey of 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole?
The InChIKey is VPCGKXWSWAQWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O6S/c1-16-11(25(2,21)22)8(13)10(15-16)17-9(7(6-14-17)18(19)20)12-23-4-3-5-24-12/h6,12H,3-5H2,1-2H3.
What are the key properties of 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole?
4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole has a molecular weight of 391.79 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-(1,3-dioxan-2-yl)-4-nitropyrazol-1-yl]-1-methyl-5-methylsulfonylpyrazole is sourced from PubChem (CID 20655084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).