8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

C22H22F3N7O3 — CID 123342735

IUPAC8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3n[nH]c(C(=O)O)c3CC4)c2)CC1
InChIInChI=1S/C22H22F3N7O3/c1-31-6-8-32(9-7-31)13-3-5-16(35-22(23,24)25)15(10-13)27-21-26-11-12-2-4-14-18(17(12)28-21)29-30-19(14)20(33)34/h3,5,10-11H,2,4,6-9H2,1H3,(H,29,30)(H,33,34)(H,26,27,28)
InChIKeyCDHVBVODVDFRAO-UHFFFAOYSA-N
MW489.46 g/mol
LogP3.06
Rot. Bonds5

About 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid (PubChem CID 123342735) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
PubChem CID123342735
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3n[nH]c(C(=O)O)c3CC4)c2)CC1
InChIInChI=1S/C22H22F3N7O3/c1-31-6-8-32(9-7-31)13-3-5-16(35-22(23,24)25)15(10-13)27-21-26-11-12-2-4-14-18(17(12)28-21)29-30-19(14)20(33)34/h3,5,10-11H,2,4,6-9H2,1H3,(H,29,30)(H,33,34)(H,26,27,28)
InChIKeyCDHVBVODVDFRAO-UHFFFAOYSA-N
XLogP3.06
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68668478
1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
CID 59454366
1-ethyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 56664839
9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
CID 171457481
1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 143697718
ethyl 8-[2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate
CID 59454346
8-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
CID 154034895
2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-9-methylsulfanyl-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
CID 170449952
5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,3-h]quinazoline-3-carboxamide
CID 56644814
6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
CID 175567500

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid?
The IUPAC name of 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid (CID 123342735) is 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid.
What is the SMILES notation for 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid?
The canonical SMILES for 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3n[nH]c(C(=O)O)c3CC4)c2)CC1.
What is the InChIKey of 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid?
The InChIKey is CDHVBVODVDFRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-31-6-8-32(9-7-31)13-3-5-16(35-22(23,24)25)15(10-13)27-21-26-11-12-2-4-14-18(17(12)28-21)29-30-19(14)20(33)34/h3,5,10-11H,2,4,6-9H2,1H3,(H,29,30)(H,33,34)(H,26,27,28).
What are the key properties of 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid?
8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid has a molecular weight of 489.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid is sourced from PubChem (CID 123342735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).