[[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate

C19H24FN3O3 — CID 170126168

IUPAC[[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate
SMILESCC(C)(C)n1nc([C@@H]2C[C@@H](O)[C@H](F)C2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C19H24FN3O3/c1-19(2,3)23-17(22-26-18(25)12-7-5-4-6-8-12)11-15(21-23)13-9-14(20)16(24)10-13/h4-8,11,13-14,16,22,24H,9-10H2,1-3H3/t13-,14+,16+/m0/s1
InChIKeyCZVCDPQGRYIOQX-SQWLQELKSA-N
MW361.42 g/mol
LogP3.40
Rot. Bonds4

About [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate

[[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate (PubChem CID 170126168) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate.

Molecular Properties

Compound Name[[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate
PubChem CID170126168
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name[[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate
SMILESCC(C)(C)n1nc([C@@H]2C[C@@H](O)[C@H](F)C2)cc1NOC(=O)c1ccccc1
InChIInChI=1S/C19H24FN3O3/c1-19(2,3)23-17(22-26-18(25)12-7-5-4-6-8-12)11-15(21-23)13-9-14(20)16(24)10-13/h4-8,11,13-14,16,22,24H,9-10H2,1-3H3/t13-,14+,16+/m0/s1
InChIKeyCZVCDPQGRYIOQX-SQWLQELKSA-N
XLogP3.40
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate?
The IUPAC name of [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate (CID 170126168) is [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate.
What is the SMILES notation for [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate?
The canonical SMILES for [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate is CC(C)(C)n1nc([C@@H]2C[C@@H](O)[C@H](F)C2)cc1NOC(=O)c1ccccc1.
What is the InChIKey of [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate?
The InChIKey is CZVCDPQGRYIOQX-SQWLQELKSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-19(2,3)23-17(22-26-18(25)12-7-5-4-6-8-12)11-15(21-23)13-9-14(20)16(24)10-13/h4-8,11,13-14,16,22,24H,9-10H2,1-3H3/t13-,14+,16+/m0/s1.
What are the key properties of [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate?
[[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate has a molecular weight of 361.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-tert-butyl-3-[(1R,3R,4R)-3-fluoro-4-hydroxycyclopentyl]pyrazol-5-yl]amino] benzoate is sourced from PubChem (CID 170126168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).