[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid

C15H13F3N4O3 — CID 175827565

IUPAC[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid
SMILESO=C(O)NCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H13F3N4O3/c16-15(17,18)12-11(6-20-21-13(12)23)22-7-8-3-1-2-4-9(8)10(22)5-19-14(24)25/h1-4,6,10,19H,5,7H2,(H,21,23)(H,24,25)
InChIKeyQTUDRHLRWZJAJN-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.12
Rot. Bonds3

About [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid

[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid (PubChem CID 175827565) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid.

Molecular Properties

Compound Name[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid
PubChem CID175827565
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid
SMILESO=C(O)NCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H13F3N4O3/c16-15(17,18)12-11(6-20-21-13(12)23)22-7-8-3-1-2-4-9(8)10(22)5-19-14(24)25/h1-4,6,10,19H,5,7H2,(H,21,23)(H,24,25)
InChIKeyQTUDRHLRWZJAJN-UHFFFAOYSA-N
XLogP2.12
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid?
The IUPAC name of [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid (CID 175827565) is [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid.
What is the SMILES notation for [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid?
The canonical SMILES for [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid is O=C(O)NCC1c2ccccc2CN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid?
The InChIKey is QTUDRHLRWZJAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c16-15(17,18)12-11(6-20-21-13(12)23)22-7-8-3-1-2-4-9(8)10(22)5-19-14(24)25/h1-4,6,10,19H,5,7H2,(H,21,23)(H,24,25).
What are the key properties of [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid?
[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid has a molecular weight of 354.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylcarbamic acid is sourced from PubChem (CID 175827565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).