N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride

C18H22ClF3N4O2 — CID 119680080

IUPACN-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
SMILESCc1cc(NC(=O)CNCC2CCCO2)n(-c2ccccc2C(F)(F)F)n1.Cl
InChIInChI=1S/C18H21F3N4O2.ClH/c1-12-9-16(23-17(26)11-22-10-13-5-4-8-27-13)25(24-12)15-7-3-2-6-14(15)18(19,20)21;/h2-3,6-7,9,13,22H,4-5,8,10-11H2,1H3,(H,23,26);1H
InChIKeyCLMQRKXGRVYNDL-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.33
Rot. Bonds6

About N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride

N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride (PubChem CID 119680080) has the molecular formula C18H22ClF3N4O2 and a molecular weight of 418.85 g/mol. Its IUPAC name is N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
PubChem CID119680080
Molecular FormulaC18H22ClF3N4O2
Molecular Weight418.85 g/mol
Exact Mass418.14
IUPAC NameN-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
SMILESCc1cc(NC(=O)CNCC2CCCO2)n(-c2ccccc2C(F)(F)F)n1.Cl
InChIInChI=1S/C18H21F3N4O2.ClH/c1-12-9-16(23-17(26)11-22-10-13-5-4-8-27-13)25(24-12)15-7-3-2-6-14(15)18(19,20)21;/h2-3,6-7,9,13,22H,4-5,8,10-11H2,1H3,(H,23,26);1H
InChIKeyCLMQRKXGRVYNDL-UHFFFAOYSA-N
XLogP3.33
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide;hydrochloride
CID 119680082
2-methyl-3-(methylamino)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]propanamide;hydrochloride
CID 119680088
N-(2,6-difluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 43405257
2-(oxolan-2-ylmethylamino)-N-(2-pyrrol-1-ylphenyl)acetamide
CID 645953
N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238
N-[2-(azepan-1-yl)phenyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 3226886
2-(oxolan-2-ylmethylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 119686315
6-methyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395574
N-(2-ethyl-6-methylphenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 54815604
N-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119670892
N-(4-acetamidophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 54815392
N-(2,3-dimethylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 2078790

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride?
The IUPAC name of N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride (CID 119680080) is N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride.
What is the SMILES notation for N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride?
The canonical SMILES for N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride is Cc1cc(NC(=O)CNCC2CCCO2)n(-c2ccccc2C(F)(F)F)n1.Cl.
What is the InChIKey of N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride?
The InChIKey is CLMQRKXGRVYNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2.ClH/c1-12-9-16(23-17(26)11-22-10-13-5-4-8-27-13)25(24-12)15-7-3-2-6-14(15)18(19,20)21;/h2-3,6-7,9,13,22H,4-5,8,10-11H2,1H3,(H,23,26);1H.
What are the key properties of N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride?
N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride has a molecular weight of 418.85 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride is sourced from PubChem (CID 119680080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).