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

C17H23N3O3 — CID 75536109

IUPAC(1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol
SMILESCOc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NCc2cnn(C)c2)cc1
InChIInChI=1S/C17H23N3O3/c1-20-10-11(9-19-20)8-18-16-14(7-15(21)17(16)22)12-3-5-13(23-2)6-4-12/h3-6,9-10,14-18,21-22H,7-8H2,1-2H3/t14-,15-,16-,17-/m1/s1
InChIKeyHBQCDFFKBUMKBJ-QBPKDAKJSA-N
MW317.39 g/mol
LogP0.80
Rot. Bonds5

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

(1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol (PubChem CID 75536109) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol
PubChem CID75536109
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol
SMILESCOc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NCc2cnn(C)c2)cc1
InChIInChI=1S/C17H23N3O3/c1-20-10-11(9-19-20)8-18-16-14(7-15(21)17(16)22)12-3-5-13(23-2)6-4-12/h3-6,9-10,14-18,21-22H,7-8H2,1-2H3/t14-,15-,16-,17-/m1/s1
InChIKeyHBQCDFFKBUMKBJ-QBPKDAKJSA-N
XLogP0.80
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol (CID 75536109) is (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol is COc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NCc2cnn(C)c2)cc1.
What is the InChIKey of (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol?
The InChIKey is HBQCDFFKBUMKBJ-QBPKDAKJSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-20-10-11(9-19-20)8-18-16-14(7-15(21)17(16)22)12-3-5-13(23-2)6-4-12/h3-6,9-10,14-18,21-22H,7-8H2,1-2H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol?
(1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol has a molecular weight of 317.39 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-4-(4-methoxyphenyl)-3-[(1-methylpyrazol-4-yl)methylamino]cyclopentane-1,2-diol is sourced from PubChem (CID 75536109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).