ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate

C19H16F3N5O3 — CID 59454346

IUPACethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1CCc1cnc(Nc3ccccc3OC(F)(F)F)nc1-2
InChIInChI=1S/C19H16F3N5O3/c1-2-29-17(28)16-11-8-7-10-9-23-18(25-14(10)15(11)26-27-16)24-12-5-3-4-6-13(12)30-19(20,21)22/h3-6,9H,2,7-8H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyJIWANONKSHJWCC-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.78
Rot. Bonds5

About ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate

ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate (PubChem CID 59454346) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate
PubChem CID59454346
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Nameethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1CCc1cnc(Nc3ccccc3OC(F)(F)F)nc1-2
InChIInChI=1S/C19H16F3N5O3/c1-2-29-17(28)16-11-8-7-10-9-23-18(25-14(10)15(11)26-27-16)24-12-5-3-4-6-13(12)30-19(20,21)22/h3-6,9H,2,7-8H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyJIWANONKSHJWCC-UHFFFAOYSA-N
XLogP3.78
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate (CID 59454346) is ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate is CCOC(=O)c1[nH]nc2c1CCc1cnc(Nc3ccccc3OC(F)(F)F)nc1-2.
What is the InChIKey of ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate?
The InChIKey is JIWANONKSHJWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-2-29-17(28)16-11-8-7-10-9-23-18(25-14(10)15(11)26-27-16)24-12-5-3-4-6-13(12)30-19(20,21)22/h3-6,9H,2,7-8H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate?
ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate has a molecular weight of 419.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate is sourced from PubChem (CID 59454346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).