(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate

C13H20N6O2 — CID 55562305

IUPAC(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1cc(CCC)[nH]n1
InChIInChI=1S/C13H20N6O2/c1-3-5-7-19-12(16-17-18-19)9-21-13(20)11-8-10(6-4-2)14-15-11/h8H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyOQOQNRCAEOAEFC-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.51
Rot. Bonds8

About (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate

(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55562305) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55562305
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1cc(CCC)[nH]n1
InChIInChI=1S/C13H20N6O2/c1-3-5-7-19-12(16-17-18-19)9-21-13(20)11-8-10(6-4-2)14-15-11/h8H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyOQOQNRCAEOAEFC-UHFFFAOYSA-N
XLogP1.51
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate (CID 55562305) is (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate is CCCCn1nnnc1COC(=O)c1cc(CCC)[nH]n1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is OQOQNRCAEOAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-3-5-7-19-12(16-17-18-19)9-21-13(20)11-8-10(6-4-2)14-15-11/h8H,3-7,9H2,1-2H3,(H,14,15).
What are the key properties of (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate?
(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55562305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).