N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C19H23ClF3N5O2 — CID 90120827

IUPACN-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESNc1cccc(Cl)c1CN(CCN1CCCC(O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C19H23ClF3N5O2/c20-14-4-1-5-15(24)13(14)11-28(8-7-27-6-2-3-12(29)10-27)18(30)16-9-17(26-25-16)19(21,22)23/h1,4-5,9,12,29H,2-3,6-8,10-11,24H2,(H,25,26)
InChIKeySJDDEOMMUVJMOC-UHFFFAOYSA-N
MW445.87 g/mol
LogP2.76
Rot. Bonds6

About N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 90120827) has the molecular formula C19H23ClF3N5O2 and a molecular weight of 445.87 g/mol. Its IUPAC name is N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID90120827
Molecular FormulaC19H23ClF3N5O2
Molecular Weight445.87 g/mol
Exact Mass445.15
IUPAC NameN-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESNc1cccc(Cl)c1CN(CCN1CCCC(O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C19H23ClF3N5O2/c20-14-4-1-5-15(24)13(14)11-28(8-7-27-6-2-3-12(29)10-27)18(30)16-9-17(26-25-16)19(21,22)23/h1,4-5,9,12,29H,2-3,6-8,10-11,24H2,(H,25,26)
InChIKeySJDDEOMMUVJMOC-UHFFFAOYSA-N
XLogP2.76
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(2-amino-6-chlorophenyl)methyl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120808
N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 130313155
N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-5-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118552891
N-[(2-amino-6-chlorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
CID 130313334
N-[2-(azepan-1-yl)ethyl]-N-[(2-chloro-4-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide;N-[(2-chlorophenyl)methyl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide;N-[(2-chlorophenyl)methyl]-N-[2-[ethyl(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide;N-[(2-chlorophenyl)methyl]-N-[2-[ethyl(propyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 157083210
1-[(2-amino-6-fluorophenyl)methyl]piperidin-3-ol
CID 63331097
N-(2-aminoethyl)-N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 144610886
N-[(2-chlorophenyl)methyl]-N-(4-methoxycyclohexyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120785
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
tert-butyl 4-[[cyclobutylmethyl-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 90102344
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidin-3-ol
CID 115879745

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 90120827) is N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is Nc1cccc(Cl)c1CN(CCN1CCCC(O)C1)C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is SJDDEOMMUVJMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5O2/c20-14-4-1-5-15(24)13(14)11-28(8-7-27-6-2-3-12(29)10-27)18(30)16-9-17(26-25-16)19(21,22)23/h1,4-5,9,12,29H,2-3,6-8,10-11,24H2,(H,25,26).
What are the key properties of N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 445.87 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-6-chlorophenyl)methyl]-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90120827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).