(1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol

C17H20F3N3O2 — CID 71694044

IUPAC(1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol
SMILESCn1cc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C17H20F3N3O2/c1-23-9-10(8-22-23)7-21-15-13(6-14(24)16(15)25)11-2-4-12(5-3-11)17(18,19)20/h2-5,8-9,13-16,21,24-25H,6-7H2,1H3/t13-,14-,15-,16-/m1/s1
InChIKeyRSQGIPAPHPDZLZ-KLHDSHLOSA-N
MW355.36 g/mol
LogP1.81
Rot. Bonds4

About (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol

(1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol (PubChem CID 71694044) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol
PubChem CID71694044
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name(1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol
SMILESCn1cc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C17H20F3N3O2/c1-23-9-10(8-22-23)7-21-15-13(6-14(24)16(15)25)11-2-4-12(5-3-11)17(18,19)20/h2-5,8-9,13-16,21,24-25H,6-7H2,1H3/t13-,14-,15-,16-/m1/s1
InChIKeyRSQGIPAPHPDZLZ-KLHDSHLOSA-N
XLogP1.81
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol (CID 71694044) is (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol is Cn1cc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol?
The InChIKey is RSQGIPAPHPDZLZ-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-23-9-10(8-22-23)7-21-15-13(6-14(24)16(15)25)11-2-4-12(5-3-11)17(18,19)20/h2-5,8-9,13-16,21,24-25H,6-7H2,1H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol?
(1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol has a molecular weight of 355.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(1-methylpyrazol-4-yl)methylamino]-4-[4-(trifluoromethyl)phenyl]cyclopentane-1,2-diol is sourced from PubChem (CID 71694044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).