5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole

C16H18Cl2N6O — CID 58907117

IUPAC5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole
SMILESCCc1c(Cc2nn[nH]n2)nn(C(C)C)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H18Cl2N6O/c1-4-13-14(8-15-19-22-23-20-15)21-24(9(2)3)16(13)25-12-6-10(17)5-11(18)7-12/h5-7,9H,4,8H2,1-3H3,(H,19,20,22,23)
InChIKeyPYZQRDHNVMYZCF-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.23
Rot. Bonds6

About 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole

5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole (PubChem CID 58907117) has the molecular formula C16H18Cl2N6O and a molecular weight of 381.27 g/mol. Its IUPAC name is 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole
PubChem CID58907117
Molecular FormulaC16H18Cl2N6O
Molecular Weight381.27 g/mol
Exact Mass380.09
IUPAC Name5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole
SMILESCCc1c(Cc2nn[nH]n2)nn(C(C)C)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H18Cl2N6O/c1-4-13-14(8-15-19-22-23-20-15)21-24(9(2)3)16(13)25-12-6-10(17)5-11(18)7-12/h5-7,9H,4,8H2,1-3H3,(H,19,20,22,23)
InChIKeyPYZQRDHNVMYZCF-UHFFFAOYSA-N
XLogP4.23
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole (CID 58907117) is 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole is CCc1c(Cc2nn[nH]n2)nn(C(C)C)c1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole?
The InChIKey is PYZQRDHNVMYZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6O/c1-4-13-14(8-15-19-22-23-20-15)21-24(9(2)3)16(13)25-12-6-10(17)5-11(18)7-12/h5-7,9H,4,8H2,1-3H3,(H,19,20,22,23).
What are the key properties of 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole?
5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole has a molecular weight of 381.27 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]methyl]-2H-tetrazole is sourced from PubChem (CID 58907117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).