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

C19H25ClF3N5O2 — CID 130313355

IUPAC[(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCOC1CCN(CCN(Cc2c(N)cccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C19H25ClF3N5O2/c1-30-12-5-6-27(10-12)7-8-28(11-13-14(20)3-2-4-15(13)24)18(29)16-9-17(26-25-16)19(21,22)23/h2-4,9,12,18,29H,5-8,10-11,24H2,1H3,(H,25,26)
InChIKeyHLPPXSVTCFEOHK-UHFFFAOYSA-N
MW447.89 g/mol
LogP2.88
Rot. Bonds8

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

[(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130313355) has the molecular formula C19H25ClF3N5O2 and a molecular weight of 447.89 g/mol. Its IUPAC name is [(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130313355
Molecular FormulaC19H25ClF3N5O2
Molecular Weight447.89 g/mol
Exact Mass447.16
IUPAC Name[(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESCOC1CCN(CCN(Cc2c(N)cccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C19H25ClF3N5O2/c1-30-12-5-6-27(10-12)7-8-28(11-13-14(20)3-2-4-15(13)24)18(29)16-9-17(26-25-16)19(21,22)23/h2-4,9,12,18,29H,5-8,10-11,24H2,1H3,(H,25,26)
InChIKeyHLPPXSVTCFEOHK-UHFFFAOYSA-N
XLogP2.88
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-6-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312329
[(2-chlorophenyl)methyl-[2-(oxan-3-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130312952
[(2-chlorophenyl)methyl-[2-(4-methylpiperidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
CID 130313171
[(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-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130313355) is [(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is COC1CCN(CCN(Cc2c(N)cccc2Cl)C(O)c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of [(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is HLPPXSVTCFEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF3N5O2/c1-30-12-5-6-27(10-12)7-8-28(11-13-14(20)3-2-4-15(13)24)18(29)16-9-17(26-25-16)19(21,22)23/h2-4,9,12,18,29H,5-8,10-11,24H2,1H3,(H,25,26).
What are the key properties of [(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 447.89 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-6-chlorophenyl)methyl-[2-(3-methoxypyrrolidin-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130313355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).