N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide

C20H18ClF3N4O2 — CID 71238636

IUPACN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CO)nc1
InChIInChI=1S/C20H18ClF3N4O2/c1-12(13-5-6-15(11-29)25-9-13)19(30)26-10-17-8-18(20(22,23)24)27-28(17)16-4-2-3-14(21)7-16/h2-9,12,29H,10-11H2,1H3,(H,26,30)
InChIKeyBPOYGEDVQYUUIM-UHFFFAOYSA-N
MW438.84 g/mol
LogP3.85
Rot. Bonds6

About N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide

N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide (PubChem CID 71238636) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide
PubChem CID71238636
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CO)nc1
InChIInChI=1S/C20H18ClF3N4O2/c1-12(13-5-6-15(11-29)25-9-13)19(30)26-10-17-8-18(20(22,23)24)27-28(17)16-4-2-3-14(21)7-16/h2-9,12,29H,10-11H2,1H3,(H,26,30)
InChIKeyBPOYGEDVQYUUIM-UHFFFAOYSA-N
XLogP3.85
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide?
The IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide (CID 71238636) is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CO)nc1.
What is the InChIKey of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide?
The InChIKey is BPOYGEDVQYUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-12(13-5-6-15(11-29)25-9-13)19(30)26-10-17-8-18(20(22,23)24)27-28(17)16-4-2-3-14(21)7-16/h2-9,12,29H,10-11H2,1H3,(H,26,30).
What are the key properties of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide?
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide has a molecular weight of 438.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(hydroxymethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 71238636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).