N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide

C20H22ClF2N5O3 — CID 171807074

IUPACN-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1ccc(-c2c(C)nn3c(=O)[nH]c(OCC(F)F)nc23)cc1Cl
InChIInChI=1S/C20H22ClF2N5O3/c1-4-5-8-27(3)18(29)13-7-6-12(9-14(13)21)16-11(2)26-28-17(16)24-19(25-20(28)30)31-10-15(22)23/h6-7,9,15H,4-5,8,10H2,1-3H3,(H,24,25,30)
InChIKeyAMYJKOMGYMXTEX-UHFFFAOYSA-N
MW453.88 g/mol
LogP3.56
Rot. Bonds8

About N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide

N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide (PubChem CID 171807074) has the molecular formula C20H22ClF2N5O3 and a molecular weight of 453.88 g/mol. Its IUPAC name is N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide
PubChem CID171807074
Molecular FormulaC20H22ClF2N5O3
Molecular Weight453.88 g/mol
Exact Mass453.14
IUPAC NameN-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1ccc(-c2c(C)nn3c(=O)[nH]c(OCC(F)F)nc23)cc1Cl
InChIInChI=1S/C20H22ClF2N5O3/c1-4-5-8-27(3)18(29)13-7-6-12(9-14(13)21)16-11(2)26-28-17(16)24-19(25-20(28)30)31-10-15(22)23/h6-7,9,15H,4-5,8,10H2,1-3H3,(H,24,25,30)
InChIKeyAMYJKOMGYMXTEX-UHFFFAOYSA-N
XLogP3.56
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-chloro-4-fluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806964
N-butyl-N,2,7-trimethyl-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 46338351
2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807155
8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806563
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807100
N-butyl-N,2,3-trimethylpyridine-4-carboxamide
CID 110855754
N-butyl-3-(4-chlorophenyl)-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4144297
N-butyl-6-chloro-2-ethyl-N-methylpyridine-3-carboxamide
CID 135294038
8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane
CID 171806953
N-butyl-4-chloro-1-(4-methoxyphenyl)-N,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626907
N-butyl-6-chloro-N-methyl-1H-indole-2-carboxamide
CID 47169296
3-(4-fluorophenyl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine
CID 11393653

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide?
The IUPAC name of N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide (CID 171807074) is N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide.
What is the SMILES notation for N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide?
The canonical SMILES for N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide is CCCCN(C)C(=O)c1ccc(-c2c(C)nn3c(=O)[nH]c(OCC(F)F)nc23)cc1Cl.
What is the InChIKey of N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide?
The InChIKey is AMYJKOMGYMXTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5O3/c1-4-5-8-27(3)18(29)13-7-6-12(9-14(13)21)16-11(2)26-28-17(16)24-19(25-20(28)30)31-10-15(22)23/h6-7,9,15H,4-5,8,10H2,1-3H3,(H,24,25,30).
What are the key properties of N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide?
N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide has a molecular weight of 453.88 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-4-[2-(2,2-difluoroethoxy)-7-methyl-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylbenzamide is sourced from PubChem (CID 171807074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).