2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C13H10ClF3N4O2 — CID 155385401

IUPAC2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cnn(CC(O)CO)c2)nc1Cl
InChIInChI=1S/C13H10ClF3N4O2/c14-12-9(2-18)10(13(15,16)17)1-11(20-12)7-3-19-21(4-7)5-8(23)6-22/h1,3-4,8,22-23H,5-6H2
InChIKeyYTHIPMJMMMSZAB-UHFFFAOYSA-N
MW346.70 g/mol
LogP1.84
Rot. Bonds4

About 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385401) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385401
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2cnn(CC(O)CO)c2)nc1Cl
InChIInChI=1S/C13H10ClF3N4O2/c14-12-9(2-18)10(13(15,16)17)1-11(20-12)7-3-19-21(4-7)5-8(23)6-22/h1,3-4,8,22-23H,5-6H2
InChIKeyYTHIPMJMMMSZAB-UHFFFAOYSA-N
XLogP1.84
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385401) is 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2cnn(CC(O)CO)c2)nc1Cl.
What is the InChIKey of 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YTHIPMJMMMSZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c14-12-9(2-18)10(13(15,16)17)1-11(20-12)7-3-19-21(4-7)5-8(23)6-22/h1,3-4,8,22-23H,5-6H2.
What are the key properties of 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 346.70 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(2,3-dihydroxypropyl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).