1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one

C17H16Cl2N6O3 — CID 12993704

IUPAC1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one
SMILESCCn1[nH]cc(C(=O)c2ccc(Cl)c(Cn3nnn(C4CC4)c3=O)c2Cl)c1=O
InChIInChI=1S/C17H16Cl2N6O3/c1-2-23-16(27)11(7-20-23)15(26)10-5-6-13(18)12(14(10)19)8-24-17(28)25(22-21-24)9-3-4-9/h5-7,9,20H,2-4,8H2,1H3
InChIKeyJBYJYNXXLFGWMY-UHFFFAOYSA-N
MW423.26 g/mol
LogP1.87
Rot. Bonds6

About 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one

1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one (PubChem CID 12993704) has the molecular formula C17H16Cl2N6O3 and a molecular weight of 423.26 g/mol. Its IUPAC name is 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one.

Molecular Properties

Compound Name1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one
PubChem CID12993704
Molecular FormulaC17H16Cl2N6O3
Molecular Weight423.26 g/mol
Exact Mass422.07
IUPAC Name1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one
SMILESCCn1[nH]cc(C(=O)c2ccc(Cl)c(Cn3nnn(C4CC4)c3=O)c2Cl)c1=O
InChIInChI=1S/C17H16Cl2N6O3/c1-2-23-16(27)11(7-20-23)15(26)10-5-6-13(18)12(14(10)19)8-24-17(28)25(22-21-24)9-3-4-9/h5-7,9,20H,2-4,8H2,1H3
InChIKeyJBYJYNXXLFGWMY-UHFFFAOYSA-N
XLogP1.87
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one?
The IUPAC name of 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one (CID 12993704) is 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one.
What is the SMILES notation for 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one?
The canonical SMILES for 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one is CCn1[nH]cc(C(=O)c2ccc(Cl)c(Cn3nnn(C4CC4)c3=O)c2Cl)c1=O.
What is the InChIKey of 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one?
The InChIKey is JBYJYNXXLFGWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O3/c1-2-23-16(27)11(7-20-23)15(26)10-5-6-13(18)12(14(10)19)8-24-17(28)25(22-21-24)9-3-4-9/h5-7,9,20H,2-4,8H2,1H3.
What are the key properties of 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one?
1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one has a molecular weight of 423.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[[2,6-dichloro-3-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)phenyl]methyl]tetrazol-5-one is sourced from PubChem (CID 12993704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).