5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole

C8H11ClN6 — CID 100663911

IUPAC5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole
SMILESCCCn1nnnc1Cn1cc(Cl)cn1
InChIInChI=1S/C8H11ClN6/c1-2-3-15-8(11-12-13-15)6-14-5-7(9)4-10-14/h4-5H,2-3,6H2,1H3
InChIKeyVBDKUDWAZQAKDQ-UHFFFAOYSA-N
MW226.67 g/mol
LogP0.98
Rot. Bonds4

About 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole

5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole (PubChem CID 100663911) has the molecular formula C8H11ClN6 and a molecular weight of 226.67 g/mol. Its IUPAC name is 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole.

Molecular Properties

Compound Name5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole
PubChem CID100663911
Molecular FormulaC8H11ClN6
Molecular Weight226.67 g/mol
Exact Mass226.07
IUPAC Name5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole
SMILESCCCn1nnnc1Cn1cc(Cl)cn1
InChIInChI=1S/C8H11ClN6/c1-2-3-15-8(11-12-13-15)6-14-5-7(9)4-10-14/h4-5H,2-3,6H2,1H3
InChIKeyVBDKUDWAZQAKDQ-UHFFFAOYSA-N
XLogP0.98
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole?
The IUPAC name of 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole (CID 100663911) is 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole.
What is the SMILES notation for 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole?
The canonical SMILES for 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole is CCCn1nnnc1Cn1cc(Cl)cn1.
What is the InChIKey of 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole?
The InChIKey is VBDKUDWAZQAKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN6/c1-2-3-15-8(11-12-13-15)6-14-5-7(9)4-10-14/h4-5H,2-3,6H2,1H3.
What are the key properties of 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole?
5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole has a molecular weight of 226.67 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloropyrazol-1-yl)methyl]-1-propyltetrazole is sourced from PubChem (CID 100663911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).