methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate

C18H20N6O2 — CID 56893568

IUPACmethyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C18H20N6O2/c1-26-18(25)16-13(10-21-22-16)11-23-6-8-24(9-7-23)17-14-4-2-3-5-15(14)19-12-20-17/h2-5,10,12H,6-9,11H2,1H3,(H,21,22)
InChIKeyJQVRKPRQVYOTDO-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.46
Rot. Bonds4

About methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate

methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate (PubChem CID 56893568) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate
PubChem CID56893568
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Namemethyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C18H20N6O2/c1-26-18(25)16-13(10-21-22-16)11-23-6-8-24(9-7-23)17-14-4-2-3-5-15(14)19-12-20-17/h2-5,10,12H,6-9,11H2,1H3,(H,21,22)
InChIKeyJQVRKPRQVYOTDO-UHFFFAOYSA-N
XLogP1.46
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]phenol
CID 71508231
methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56907464
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinazoline
CID 9463976
methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56895705
4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]quinazoline
CID 171327392
4-[4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl]quinazoline
CID 56912301
4,5-dimethyl-2-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 86891071
(2-methoxyphenyl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 32880632
N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide
CID 133312891
2,2-dimethyl-1-(4-quinazolin-4-yl-1,4-diazepan-1-yl)propan-1-one
CID 171335913
4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]quinazoline
CID 123289394
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate (CID 56893568) is methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1CN1CCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is JQVRKPRQVYOTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-26-18(25)16-13(10-21-22-16)11-23-6-8-24(9-7-23)17-14-4-2-3-5-15(14)19-12-20-17/h2-5,10,12H,6-9,11H2,1H3,(H,21,22).
What are the key properties of methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate?
methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-quinazolin-4-ylpiperazin-1-yl)methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 56893568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).