ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C20H21N5O3 — CID 68936709

IUPACethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(CO)cc3)nc1-2
InChIInChI=1S/C20H21N5O3/c1-3-28-19(27)17-15-9-6-13-10-21-20(23-16(13)18(15)25(2)24-17)22-14-7-4-12(11-26)5-8-14/h4-5,7-8,10,26H,3,6,9,11H2,1-2H3,(H,21,22,23)
InChIKeyNCXIDSHYSMGQKQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.39
Rot. Bonds5

About ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 68936709) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID68936709
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Nameethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(CO)cc3)nc1-2
InChIInChI=1S/C20H21N5O3/c1-3-28-19(27)17-15-9-6-13-10-21-20(23-16(13)18(15)25(2)24-17)22-14-7-4-12(11-26)5-8-14/h4-5,7-8,10,26H,3,6,9,11H2,1-2H3,(H,21,22,23)
InChIKeyNCXIDSHYSMGQKQ-UHFFFAOYSA-N
XLogP2.39
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 68936709) is ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(CO)cc3)nc1-2.
What is the InChIKey of ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is NCXIDSHYSMGQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-28-19(27)17-15-9-6-13-10-21-20(23-16(13)18(15)25(2)24-17)22-14-7-4-12(11-26)5-8-14/h4-5,7-8,10,26H,3,6,9,11H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[4-(hydroxymethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68936709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).