1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid

C17H18N6O2 — CID 154740844

IUPAC1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid
SMILESNc1nc(N2CCC(n3cc(C(=O)O)cn3)CC2)nc2ccccc12
InChIInChI=1S/C17H18N6O2/c18-15-13-3-1-2-4-14(13)20-17(21-15)22-7-5-12(6-8-22)23-10-11(9-19-23)16(24)25/h1-4,9-10,12H,5-8H2,(H,24,25)(H2,18,20,21)
InChIKeySPHGGAQIIGNGHR-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.95
Rot. Bonds3

About 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid

1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid (PubChem CID 154740844) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid
PubChem CID154740844
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid
SMILESNc1nc(N2CCC(n3cc(C(=O)O)cn3)CC2)nc2ccccc12
InChIInChI=1S/C17H18N6O2/c18-15-13-3-1-2-4-14(13)20-17(21-15)22-7-5-12(6-8-22)23-10-11(9-19-23)16(24)25/h1-4,9-10,12H,5-8H2,(H,24,25)(H2,18,20,21)
InChIKeySPHGGAQIIGNGHR-UHFFFAOYSA-N
XLogP1.95
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-Phenylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 6487614
5-methyl-1-(3-methyl-2-pyridinyl)-N-quinolin-2-ylpyrazole-4-carboxamide
CID 137375516
ethyl 5-amino-1-(4-methylquinolin-2-yl)-1H-pyrazole-4-carboxylate
CID 732237
US10246442, Example 31
CID 56656094
3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
CID 127036632
3-[[4-[4-(4-Fluorophenyl)piperazin-1-yl]-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
CID 127037028
1-(4-(Diethylamino)-6-(piperidin-1-yl)quinazolin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 56655484
US10246442, Example 96
CID 56655627
US10246442, Example 22
CID 56656021
US10246442, Example 25
CID 56656090
US10246442, Example 26
CID 56656091
US10246442, Example 27
CID 56656092

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid (CID 154740844) is 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid is Nc1nc(N2CCC(n3cc(C(=O)O)cn3)CC2)nc2ccccc12.
What is the InChIKey of 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid?
The InChIKey is SPHGGAQIIGNGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-15-13-3-1-2-4-14(13)20-17(21-15)22-7-5-12(6-8-22)23-10-11(9-19-23)16(24)25/h1-4,9-10,12H,5-8H2,(H,24,25)(H2,18,20,21).
What are the key properties of 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid?
1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 154740844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).