(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone

C10H10ClN5O3 — CID 798363

IUPAC(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCc1nn(C(=O)c2nn(C)cc2[N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C10H10ClN5O3/c1-5-8(11)6(2)15(12-5)10(17)9-7(16(18)19)4-14(3)13-9/h4H,1-3H3
InChIKeyRXTJDWHRHMRCBD-UHFFFAOYSA-N
MW283.68 g/mol
LogP1.48
Rot. Bonds2

About (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone

(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone (PubChem CID 798363) has the molecular formula C10H10ClN5O3 and a molecular weight of 283.68 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone
PubChem CID798363
Molecular FormulaC10H10ClN5O3
Molecular Weight283.68 g/mol
Exact Mass283.05
IUPAC Name(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCc1nn(C(=O)c2nn(C)cc2[N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C10H10ClN5O3/c1-5-8(11)6(2)15(12-5)10(17)9-7(16(18)19)4-14(3)13-9/h4H,1-3H3
InChIKeyRXTJDWHRHMRCBD-UHFFFAOYSA-N
XLogP1.48
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-chloro-3,5-dimethyl-1-[4-(4-nitro-1H-pyrazol-1-yl)butanoyl]-1H-pyrazole
CID 4916306
4-chloro-3,5-dimethyl-1-[(4-nitro-1H-pyrazol-1-yl)acetyl]-1H-pyrazole
CID 1258011
3,5-dimethyl-1-[4-(4-nitro-1H-pyrazol-1-yl)butanoyl]-1H-pyrazole
CID 1504305
(3,5-Dimethyl-1-pyrazolyl)-(2-ethyl-4-nitro-3-pyrazolyl)methanone
CID 832013
4-chloro-1-ethyl-N'-[3-(4-nitropyrazol-1-yl)propanoyl]pyrazole-3-carbohydrazide
CID 1000166
1-ethyl-4-nitro-5-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 831955
4-chloro-N'-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]-1-ethylpyrazole-3-carbohydrazide
CID 999170
(1-methyl-4-nitro-1H-pyrazol-3-yl)(1H-pyrazol-1-yl)methanone
CID 674662
(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)(1-methyl-4-nitro-1H-pyrazol-3-yl)methanone
CID 699655
(3,5-Dimethylpyrazol-1-yl)-(2-methyl-4-nitropyrazol-3-yl)methanone
CID 671872
(2,5-Dimethyl-4-nitropyrazol-3-yl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 844737
1-ethyl-4-nitro-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 844748

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone (CID 798363) is (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone is Cc1nn(C(=O)c2nn(C)cc2[N+](=O)[O-])c(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is RXTJDWHRHMRCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O3/c1-5-8(11)6(2)15(12-5)10(17)9-7(16(18)19)4-14(3)13-9/h4H,1-3H3.
What are the key properties of (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone?
(4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 283.68 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylpyrazol-1-yl)-(1-methyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 798363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).