1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol

C15H18ClF3N4O — CID 123262062

IUPAC1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol
SMILESCCN(c1cn(-c2cccnc2)nc1Cl)C(O)C(C)CC(F)(F)F
InChIInChI=1S/C15H18ClF3N4O/c1-3-22(14(24)10(2)7-15(17,18)19)12-9-23(21-13(12)16)11-5-4-6-20-8-11/h4-6,8-10,14,24H,3,7H2,1-2H3
InChIKeyZWWMMMSWQHKJQF-UHFFFAOYSA-N
MW362.78 g/mol
LogP3.65
Rot. Bonds6

About 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol

1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol (PubChem CID 123262062) has the molecular formula C15H18ClF3N4O and a molecular weight of 362.78 g/mol. Its IUPAC name is 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol.

Molecular Properties

Compound Name1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol
PubChem CID123262062
Molecular FormulaC15H18ClF3N4O
Molecular Weight362.78 g/mol
Exact Mass362.11
IUPAC Name1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol
SMILESCCN(c1cn(-c2cccnc2)nc1Cl)C(O)C(C)CC(F)(F)F
InChIInChI=1S/C15H18ClF3N4O/c1-3-22(14(24)10(2)7-15(17,18)19)12-9-23(21-13(12)16)11-5-4-6-20-8-11/h4-6,8-10,14,24H,3,7H2,1-2H3
InChIKeyZWWMMMSWQHKJQF-UHFFFAOYSA-N
XLogP3.65
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol?
The IUPAC name of 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol (CID 123262062) is 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol.
What is the SMILES notation for 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol?
The canonical SMILES for 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol is CCN(c1cn(-c2cccnc2)nc1Cl)C(O)C(C)CC(F)(F)F.
What is the InChIKey of 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol?
The InChIKey is ZWWMMMSWQHKJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N4O/c1-3-22(14(24)10(2)7-15(17,18)19)12-9-23(21-13(12)16)11-5-4-6-20-8-11/h4-6,8-10,14,24H,3,7H2,1-2H3.
What are the key properties of 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol?
1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol has a molecular weight of 362.78 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4,4,4-trifluoro-2-methylbutan-1-ol is sourced from PubChem (CID 123262062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).