(1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate

C12H18N6O2 — CID 55563378

IUPAC(1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1cnn(C)c1C
InChIInChI=1S/C12H18N6O2/c1-4-5-6-18-11(14-15-16-18)8-20-12(19)10-7-13-17(3)9(10)2/h7H,4-6,8H2,1-3H3
InChIKeyMWAZMCAWURXOBB-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.87
Rot. Bonds6

About (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate

(1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 55563378) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate
PubChem CID55563378
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name(1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCCCCn1nnnc1COC(=O)c1cnn(C)c1C
InChIInChI=1S/C12H18N6O2/c1-4-5-6-18-11(14-15-16-18)8-20-12(19)10-7-13-17(3)9(10)2/h7H,4-6,8H2,1-3H3
InChIKeyMWAZMCAWURXOBB-UHFFFAOYSA-N
XLogP0.87
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1-butyltetrazol-5-yl)methyl 2-benzylbenzoate
CID 55390145
(1-butyltetrazol-5-yl)methyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18123694
(1-butyltetrazol-5-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55562305
(1-propyltetrazol-5-yl)methyl 5-fluoro-2-methylbenzoate
CID 55472995
(1-propyltetrazol-5-yl)methyl 2,4,6-trimethylbenzoate
CID 55399432
(1-butyltetrazol-5-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562402
(1-butyltetrazol-5-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444206
(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30910565
(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55999037
(1-propyltetrazol-5-yl)methyl 2,3-dimethoxybenzoate
CID 9203407
(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 35283063
(1-butyltetrazol-5-yl)methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
CID 55701272

Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate (CID 55563378) is (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate is CCCCn1nnnc1COC(=O)c1cnn(C)c1C.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is MWAZMCAWURXOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-4-5-6-18-11(14-15-16-18)8-20-12(19)10-7-13-17(3)9(10)2/h7H,4-6,8H2,1-3H3.
What are the key properties of (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate?
(1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 278.32 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 55563378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).