[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol

C19H15Cl2F3N4O — CID 130411657

IUPAC[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol
SMILESOC(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H15Cl2F3N4O/c20-13-8-25-9-14(21)17(13)18(29)26-11-3-5-12(6-4-11)28-15(10-1-2-10)7-16(27-28)19(22,23)24/h3-10,18,26,29H,1-2H2
InChIKeyTZVFBDZNPGUUET-UHFFFAOYSA-N
MW443.26 g/mol
LogP5.57
Rot. Bonds5

About [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol

[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol (PubChem CID 130411657) has the molecular formula C19H15Cl2F3N4O and a molecular weight of 443.26 g/mol. Its IUPAC name is [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol.

Molecular Properties

Compound Name[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol
PubChem CID130411657
Molecular FormulaC19H15Cl2F3N4O
Molecular Weight443.26 g/mol
Exact Mass442.06
IUPAC Name[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol
SMILESOC(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H15Cl2F3N4O/c20-13-8-25-9-14(21)17(13)18(29)26-11-3-5-12(6-4-11)28-15(10-1-2-10)7-16(27-28)19(22,23)24/h3-10,18,26,29H,1-2H2
InChIKeyTZVFBDZNPGUUET-UHFFFAOYSA-N
XLogP5.57
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.26
LogP ≤ 55.57
H-Bond Donors ≤ 52
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 [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol?
The IUPAC name of [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol (CID 130411657) is [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol.
What is the SMILES notation for [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol?
The canonical SMILES for [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol is OC(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1c(Cl)cncc1Cl.
What is the InChIKey of [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol?
The InChIKey is TZVFBDZNPGUUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O/c20-13-8-25-9-14(21)17(13)18(29)26-11-3-5-12(6-4-11)28-15(10-1-2-10)7-16(27-28)19(22,23)24/h3-10,18,26,29H,1-2H2.
What are the key properties of [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol?
[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol has a molecular weight of 443.26 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]-(3,5-dichloro-4-pyridinyl)methanol is sourced from PubChem (CID 130411657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).