methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate

C20H24ClN5O4 — CID 71205011

IUPACmethyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate
SMILESCOC(=O)CCOC(=O)Nc1ccc(C)cc1-c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C20H24ClN5O4/c1-11-6-7-13(22-19(28)30-9-8-14(27)29-5)12(10-11)17-23-18-15(21)16(20(2,3)4)24-26(18)25-17/h6-7,10,24H,8-9H2,1-5H3,(H,22,28)
InChIKeyNOOCTWHMSNEXRG-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.10
Rot. Bonds5

About methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate

methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate (PubChem CID 71205011) has the molecular formula C20H24ClN5O4 and a molecular weight of 433.90 g/mol. Its IUPAC name is methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate
PubChem CID71205011
Molecular FormulaC20H24ClN5O4
Molecular Weight433.90 g/mol
Exact Mass433.15
IUPAC Namemethyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate
SMILESCOC(=O)CCOC(=O)Nc1ccc(C)cc1-c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C20H24ClN5O4/c1-11-6-7-13(22-19(28)30-9-8-14(27)29-5)12(10-11)17-23-18-15(21)16(20(2,3)4)24-26(18)25-17/h6-7,10,24H,8-9H2,1-5H3,(H,22,28)
InChIKeyNOOCTWHMSNEXRG-UHFFFAOYSA-N
XLogP4.10
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate with MolForge

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Related Compounds

2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate
CID 71205046
methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-(dimethylamino)anilino]-4-oxobutanoate
CID 71205122
methyl 4-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-4-oxobutanoate
CID 71205105
methyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamate
CID 71205060
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099
hexadecyl 4-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyanilino]-4-oxobutanoate
CID 58819710
1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea
CID 58819411
N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide
CID 71205044
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine
CID 71205049
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
CID 58819546
N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
CID 58819813

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate?
The IUPAC name of methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate (CID 71205011) is methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate.
What is the SMILES notation for methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate?
The canonical SMILES for methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate is COC(=O)CCOC(=O)Nc1ccc(C)cc1-c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1.
What is the InChIKey of methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate?
The InChIKey is NOOCTWHMSNEXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O4/c1-11-6-7-13(22-19(28)30-9-8-14(27)29-5)12(10-11)17-23-18-15(21)16(20(2,3)4)24-26(18)25-17/h6-7,10,24H,8-9H2,1-5H3,(H,22,28).
What are the key properties of methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate?
methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate has a molecular weight of 433.90 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylphenyl]carbamoyloxy]propanoate is sourced from PubChem (CID 71205011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).