5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole

C14H11Cl2N3O4 — CID 175194629

IUPAC5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole
SMILESCOc1cc(OC)c(Cl)c(C#Cc2cc([N+](=O)[O-])nn2C)c1Cl
InChIInChI=1S/C14H11Cl2N3O4/c1-18-8(6-12(17-18)19(20)21)4-5-9-13(15)10(22-2)7-11(23-3)14(9)16/h6-7H,1-3H3
InChIKeyBDOATCPNVHIWSF-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.05
Rot. Bonds3

About 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole

5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole (PubChem CID 175194629) has the molecular formula C14H11Cl2N3O4 and a molecular weight of 356.17 g/mol. Its IUPAC name is 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole.

Molecular Properties

Compound Name5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole
PubChem CID175194629
Molecular FormulaC14H11Cl2N3O4
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole
SMILESCOc1cc(OC)c(Cl)c(C#Cc2cc([N+](=O)[O-])nn2C)c1Cl
InChIInChI=1S/C14H11Cl2N3O4/c1-18-8(6-12(17-18)19(20)21)4-5-9-13(15)10(22-2)7-11(23-3)14(9)16/h6-7H,1-3H3
InChIKeyBDOATCPNVHIWSF-UHFFFAOYSA-N
XLogP3.05
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.05
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-nitropyrazol-5-amine
CID 14614016
4-chloro-5-methoxy-2-nitropyridine
CID 118850680
4-chloro-3-(2,4-dimethoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 152641447
3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
5-[(4-methoxyphenoxy)methyl]-1-methyl-3-nitropyrazole
CID 71833040
4-chloro-6-(1-methyl-3-nitropyrazol-5-yl)pyrimidine
CID 172581414
2,4-dichloro-5-methoxy-3-nitrobenzamide
CID 175668713
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
3-ethoxy-1-methyl-5-nitropyrazole;1-methyl-3,5-dinitropyrazole
CID 157442244
1-chloro-3-methoxy-5-(methoxymethoxy)-2-nitrobenzene
CID 72707809
2-(1-methyl-3-nitropyrazol-5-yl)acetic acid
CID 50896684
7-chloro-6-methoxy-4-methyl-8-nitroquinoline
CID 619863

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole?
The IUPAC name of 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole (CID 175194629) is 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole.
What is the SMILES notation for 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole?
The canonical SMILES for 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole is COc1cc(OC)c(Cl)c(C#Cc2cc([N+](=O)[O-])nn2C)c1Cl.
What is the InChIKey of 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole?
The InChIKey is BDOATCPNVHIWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O4/c1-18-8(6-12(17-18)19(20)21)4-5-9-13(15)10(22-2)7-11(23-3)14(9)16/h6-7H,1-3H3.
What are the key properties of 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole?
5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole has a molecular weight of 356.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-1-methyl-3-nitropyrazole is sourced from PubChem (CID 175194629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).