[2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone

C18H15ClF3N5O — CID 90409399

About [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone (PubChem CID 90409399) has the molecular formula C18H15ClF3N5O and a molecular weight of 409.80 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
• PubChem CID: 90409399
• Molecular Formula: C18H15ClF3N5O
• Molecular Weight: 409.80 g/mol
• Exact Mass: 409.09
• IUPAC Name: [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
• SMILES: CC1Cc2c(-c3ccn[nH]3)n[nH]c2CN1C(=O)c1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C18H15ClF3N5O/c1-9-7-11-14(25-26-16(11)13-5-6-23-24-13)8-27(9)17(28)10-3-2-4-12(15(10)19)18(20,21)22/h2-6,9H,7-8H2,1H3,(H,23,24)(H,25,26)
• InChIKey: YEIGAZPDXFPLAM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.80
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?

The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone (CID 90409399) is [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone.

What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?

The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone is CC1Cc2c(-c3ccn[nH]3)n[nH]c2CN1C(=O)c1cccc(C(F)(F)F)c1Cl.

What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?

The InChIKey is YEIGAZPDXFPLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O/c1-9-7-11-14(25-26-16(11)13-5-6-23-24-13)8-27(9)17(28)10-3-2-4-12(15(10)19)18(20,21)22/h2-6,9H,7-8H2,1H3,(H,23,24)(H,25,26).

What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone?

[2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone has a molecular weight of 409.80 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 90409399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).