2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate

C18H22ClN5O3 — CID 71205046

IUPAC2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate
SMILESCc1cc(NC(=O)OCCO)ccc1-c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C18H22ClN5O3/c1-10-9-11(20-17(26)27-8-7-25)5-6-12(10)15-21-16-13(19)14(18(2,3)4)22-24(16)23-15/h5-6,9,22,25H,7-8H2,1-4H3,(H,20,26)
InChIKeyZCAZFSCHGPPTGE-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.52
Rot. Bonds4

About 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate

2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate (PubChem CID 71205046) has the molecular formula C18H22ClN5O3 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate
PubChem CID71205046
Molecular FormulaC18H22ClN5O3
Molecular Weight391.86 g/mol
Exact Mass391.14
IUPAC Name2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate
SMILESCc1cc(NC(=O)OCCO)ccc1-c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C18H22ClN5O3/c1-10-9-11(20-17(26)27-8-7-25)5-6-12(10)15-21-16-13(19)14(18(2,3)4)22-24(16)23-15/h5-6,9,22,25H,7-8H2,1-4H3,(H,20,26)
InChIKeyZCAZFSCHGPPTGE-UHFFFAOYSA-N
XLogP3.52
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-hydroxyanilino]-2,2-dimethyl-3-oxopropyl] acetate
CID 136636073
methyl 4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylanilino]-4-oxobutanoate
CID 71205146
methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate
CID 71205136
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
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099
dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
CID 58819824
N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
CID 71205000
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
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
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
CID 23380002
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate?
The IUPAC name of 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) is 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate is Cc1cc(NC(=O)OCCO)ccc1-c1nc2c(Cl)c(C(C)(C)C)[nH]n2n1.
What is the InChIKey of 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate?
The InChIKey is ZCAZFSCHGPPTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3/c1-10-9-11(20-17(26)27-8-7-25)5-6-12(10)15-21-16-13(19)14(18(2,3)4)22-24(16)23-15/h5-6,9,22,25H,7-8H2,1-4H3,(H,20,26).
What are the key properties of 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate?
2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate has a molecular weight of 391.86 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methylphenyl]carbamate is sourced from PubChem (CID 71205046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).