(1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C17H20N6O2 — CID 27929455

IUPAC(1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCCn1nnnc1COC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C17H20N6O2/c1-4-9-22-16(18-20-21-22)11-25-17(24)14-5-7-15(8-6-14)23-13(3)10-12(2)19-23/h5-8,10H,4,9,11H2,1-3H3
InChIKeyWYOHLPVNZRIHDP-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.24
Rot. Bonds6

About (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

(1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 27929455) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID27929455
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCCCn1nnnc1COC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C17H20N6O2/c1-4-9-22-16(18-20-21-22)11-25-17(24)14-5-7-15(8-6-14)23-13(3)10-12(2)19-23/h5-8,10H,4,9,11H2,1-3H3
InChIKeyWYOHLPVNZRIHDP-UHFFFAOYSA-N
XLogP2.24
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate
CID 16276659
methyl 4-{2,5-dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5728288
Methyl 4-(3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16027056
ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate
CID 71307855
4-(6-Ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid ethyl ester
CID 647037
Propyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 661142
Methyl 4-(3-{3,5-dimethyl-1-[6-(pyrrolidin-1-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamido)benzoate
CID 16026869
2-(3,5-Dimethylpyrazol-1-yl)ethyl 4-(2-oxoimidazolidin-1-yl)benzoate
CID 53531149
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 9110806
[2-[(1,3-Diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 16276658
ethyl 4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoate
CID 45600613
Ethyl 4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate
CID 147397284

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 27929455) is (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is CCCn1nnnc1COC(=O)c1ccc(-n2nc(C)cc2C)cc1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is WYOHLPVNZRIHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-4-9-22-16(18-20-21-22)11-25-17(24)14-5-7-15(8-6-14)23-13(3)10-12(2)19-23/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
(1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 340.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 27929455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).