[(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C18H23ClF3N5O — CID 130312329

IUPAC[(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESNc1cccc(Cl)c1CN(CCN1CCCC1)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C18H23ClF3N5O/c19-13-4-3-5-14(23)12(13)11-27(9-8-26-6-1-2-7-26)17(28)15-10-16(25-24-15)18(20,21)22/h3-5,10,17,28H,1-2,6-9,11,23H2,(H,24,25)
InChIKeyDXLQUGUQWXJJIU-UHFFFAOYSA-N
MW417.86 g/mol
LogP3.25
Rot. Bonds7

About [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130312329) has the molecular formula C18H23ClF3N5O and a molecular weight of 417.86 g/mol. Its IUPAC name is [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130312329
Molecular FormulaC18H23ClF3N5O
Molecular Weight417.86 g/mol
Exact Mass417.15
IUPAC Name[(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESNc1cccc(Cl)c1CN(CCN1CCCC1)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C18H23ClF3N5O/c19-13-4-3-5-14(23)12(13)11-27(9-8-26-6-1-2-7-26)17(28)15-10-16(25-24-15)18(20,21)22/h3-5,10,17,28H,1-2,6-9,11,23H2,(H,24,25)
InChIKeyDXLQUGUQWXJJIU-UHFFFAOYSA-N
XLogP3.25
TPSA81.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 124198937
[(2-chlorophenyl)methyl-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 124199088
[(2-chlorophenyl)methyl-(2-ethylsulfonylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312341
[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312952
[(2-fluorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313125
[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313171
[(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313213
[(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313355
[2-[di(propan-2-yl)amino]ethyl-[(2-fluorophenyl)methyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 138552892
[(2-chlorophenyl)methyl-[2-(1,1-dioxothiolan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 155456713
[5-(2-chloro-4-fluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol
CID 77083013
[(2-chlorophenyl)methyl-[2-(3-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 162567098

Frequently Asked Questions

What is the IUPAC name of [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130312329) is [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is Nc1cccc(Cl)c1CN(CCN1CCCC1)C(O)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is DXLQUGUQWXJJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N5O/c19-13-4-3-5-14(23)12(13)11-27(9-8-26-6-1-2-7-26)17(28)15-10-16(25-24-15)18(20,21)22/h3-5,10,17,28H,1-2,6-9,11,23H2,(H,24,25).
What are the key properties of [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 417.86 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130312329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).