3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine

C22H14ClFN6 — CID 167784526

IUPAC3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine
SMILESFc1cccc(-c2nc(-c3cnn(-c4cccc(Cl)c4)c3)n(-c3cccnc3)n2)c1
InChIInChI=1S/C22H14ClFN6/c23-17-5-2-7-19(11-17)29-14-16(12-26-29)22-27-21(15-4-1-6-18(24)10-15)28-30(22)20-8-3-9-25-13-20/h1-14H
InChIKeyMPRMQRUWJUKSKN-UHFFFAOYSA-N
MW416.85 g/mol
LogP4.97
Rot. Bonds4

About 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine

3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine (PubChem CID 167784526) has the molecular formula C22H14ClFN6 and a molecular weight of 416.85 g/mol. Its IUPAC name is 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine
PubChem CID167784526
Molecular FormulaC22H14ClFN6
Molecular Weight416.85 g/mol
Exact Mass416.10
IUPAC Name3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine
SMILESFc1cccc(-c2nc(-c3cnn(-c4cccc(Cl)c4)c3)n(-c3cccnc3)n2)c1
InChIInChI=1S/C22H14ClFN6/c23-17-5-2-7-19(11-17)29-14-16(12-26-29)22-27-21(15-4-1-6-18(24)10-15)28-30(22)20-8-3-9-25-13-20/h1-14H
InChIKeyMPRMQRUWJUKSKN-UHFFFAOYSA-N
XLogP4.97
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(3-fluorophenyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]piperidin-2-one
CID 131946826
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CID 90288406
1-(3-chlorophenyl)-4-iodopyrazole
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4-(3-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 1479198
2-methyl-6-(1-pyridin-3-ylpyrazol-4-yl)pyridine
CID 123917950
[1-(3-chlorophenyl)-3-pyridin-3-ylpyrazol-4-yl]methanol
CID 5146729
1-(3-chlorophenyl)-4-(trifluoromethyl)pyrazole
CID 84803212
3-chloro-2-[3-(1-pyridin-3-ylpyrazol-4-yl)pyrazol-1-yl]pyridine
CID 58336788
6-chloro-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117130734
3-[1-(3-chlorophenyl)pyrazol-4-yl]-5-[(3-methylimidazol-4-yl)methyl]-1,2,4-oxadiazole
CID 155948486
4-(3-chlorophenoxy)-1-(3-chlorophenyl)pyrazole
CID 117229383
N-[2-(3-fluorophenyl)propan-2-yl]-1-pyridin-3-ylpyrazole-4-carboxamide
CID 122143963

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine?
The IUPAC name of 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine (CID 167784526) is 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine.
What is the SMILES notation for 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine?
The canonical SMILES for 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine is Fc1cccc(-c2nc(-c3cnn(-c4cccc(Cl)c4)c3)n(-c3cccnc3)n2)c1.
What is the InChIKey of 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine?
The InChIKey is MPRMQRUWJUKSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN6/c23-17-5-2-7-19(11-17)29-14-16(12-26-29)22-27-21(15-4-1-6-18(24)10-15)28-30(22)20-8-3-9-25-13-20/h1-14H.
What are the key properties of 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine?
3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine has a molecular weight of 416.85 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine is sourced from PubChem (CID 167784526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).