3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

C22H15F6N5O2 — CID 171093551

IUPAC3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cnc(CO)c3ccccc23)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C22H15F6N5O2/c1-33-19(20(35)31-11-6-7-29-16(8-11)21(23,24)25)17(22(26,27)28)18(32-33)14-9-30-15(10-34)13-5-3-2-4-12(13)14/h2-9,34H,10H2,1H3,(H,29,31,35)
InChIKeyVOSLQIPJXFKBAC-UHFFFAOYSA-N
MW495.38 g/mol
LogP4.81
Rot. Bonds4

About 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide

3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171093551) has the molecular formula C22H15F6N5O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
PubChem CID171093551
Molecular FormulaC22H15F6N5O2
Molecular Weight495.38 g/mol
Exact Mass495.11
IUPAC Name3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2cnc(CO)c3ccccc23)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C22H15F6N5O2/c1-33-19(20(35)31-11-6-7-29-16(8-11)21(23,24)25)17(22(26,27)28)18(32-33)14-9-30-15(10-34)13-5-3-2-4-12(13)14/h2-9,34H,10H2,1H3,(H,29,31,35)
InChIKeyVOSLQIPJXFKBAC-UHFFFAOYSA-N
XLogP4.81
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide (CID 171093551) is 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is Cn1nc(-c2cnc(CO)c3ccccc23)c(C(F)(F)F)c1C(=O)Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is VOSLQIPJXFKBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O2/c1-33-19(20(35)31-11-6-7-29-16(8-11)21(23,24)25)17(22(26,27)28)18(32-33)14-9-30-15(10-34)13-5-3-2-4-12(13)14/h2-9,34H,10H2,1H3,(H,29,31,35).
What are the key properties of 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide?
3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(hydroxymethyl)isoquinolin-4-yl]-1-methyl-4-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171093551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).