ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate

C40H43N11O4 — CID 90823419

IUPACethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1CCc1cnc(Nc3ccccc3)nc1-2.CCOC(=O)c1c2c(nn1CCCNC)-c1nc(Nc3ccccc3)ncc1CC2
InChIInChI=1S/C22H26N6O2.C18H17N5O2/c1-3-30-21(29)20-17-11-10-15-14-24-22(25-16-8-5-4-6-9-16)26-18(15)19(17)27-28(20)13-7-12-23-2;1-2-25-17(24)16-13-9-8-11-10-19-18(20-12-6-4-3-5-7-12)21-14(11)15(13)22-23-16/h4-6,8-9,14,23H,3,7,10-13H2,1-2H3,(H,24,25,26);3-7,10H,2,8-9H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyWPFAHZRFYZLNPK-UHFFFAOYSA-N
MW741.86 g/mol
LogP5.85
Rot. Bonds12

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

ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (PubChem CID 90823419) has the molecular formula C40H43N11O4 and a molecular weight of 741.86 g/mol. Its IUPAC name is ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
PubChem CID90823419
Molecular FormulaC40H43N11O4
Molecular Weight741.86 g/mol
Exact Mass741.35
IUPAC Nameethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1CCc1cnc(Nc3ccccc3)nc1-2.CCOC(=O)c1c2c(nn1CCCNC)-c1nc(Nc3ccccc3)ncc1CC2
InChIInChI=1S/C22H26N6O2.C18H17N5O2/c1-3-30-21(29)20-17-11-10-15-14-24-22(25-16-8-5-4-6-9-16)26-18(15)19(17)27-28(20)13-7-12-23-2;1-2-25-17(24)16-13-9-8-11-10-19-18(20-12-6-4-3-5-7-12)21-14(11)15(13)22-23-16/h4-6,8-9,14,23H,3,7,10-13H2,1-2H3,(H,24,25,26);3-7,10H,2,8-9H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyWPFAHZRFYZLNPK-UHFFFAOYSA-N
XLogP5.85
TPSA186.75 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate with MolForge

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Related Compounds

ethyl 8-anilino-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 44232942
ethyl 8-anilino-1,4,4-trimethyl-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate
CID 44235649
Ethyl 8-anilino-1,4-dimethyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 145991998
US8614220, A98B1C3Z
CID 91808125
propan-2-yl 6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxylate
CID 137379446
Ethyl 8-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 57444124
ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate
CID 59723111
Ethyl 8-(4-fluorophenyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67975383
Ethyl 8-(4-fluorophenyl)-1-trityl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67975472
ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68932555
Ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68934687
Ethyl 8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 68937018

Frequently Asked Questions

What is the IUPAC name of ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate (CID 90823419) is ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is CCOC(=O)c1[nH]nc2c1CCc1cnc(Nc3ccccc3)nc1-2.CCOC(=O)c1c2c(nn1CCCNC)-c1nc(Nc3ccccc3)ncc1CC2.
What is the InChIKey of ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
The InChIKey is WPFAHZRFYZLNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2.C18H17N5O2/c1-3-30-21(29)20-17-11-10-15-14-24-22(25-16-8-5-4-6-9-16)26-18(15)19(17)27-28(20)13-7-12-23-2;1-2-25-17(24)16-13-9-8-11-10-19-18(20-12-6-4-3-5-7-12)21-14(11)15(13)22-23-16/h4-6,8-9,14,23H,3,7,10-13H2,1-2H3,(H,24,25,26);3-7,10H,2,8-9H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate?
ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate has a molecular weight of 741.86 g/mol, XLogP of 5.85, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate is sourced from PubChem (CID 90823419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).