1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid

C23H23N5O2 — CID 66747030

IUPAC1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C23H23N5O2/c1-3-27(4-2)21-19-13-17(12-16-8-6-5-7-9-16)10-11-20(19)25-23(26-21)28-15-18(14-24-28)22(29)30/h5-11,13-15H,3-4,12H2,1-2H3,(H,29,30)
InChIKeyWKZLXXOYPAGBIX-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.95
Rot. Bonds7

About 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid

1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 66747030) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID66747030
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(Cc3ccccc3)cc12
InChIInChI=1S/C23H23N5O2/c1-3-27(4-2)21-19-13-17(12-16-8-6-5-7-9-16)10-11-20(19)25-23(26-21)28-15-18(14-24-28)22(29)30/h5-11,13-15H,3-4,12H2,1-2H3,(H,29,30)
InChIKeyWKZLXXOYPAGBIX-UHFFFAOYSA-N
XLogP3.95
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 66747030) is 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is CCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(Cc3ccccc3)cc12.
What is the InChIKey of 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is WKZLXXOYPAGBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-27(4-2)21-19-13-17(12-16-8-6-5-7-9-16)10-11-20(19)25-23(26-21)28-15-18(14-24-28)22(29)30/h5-11,13-15H,3-4,12H2,1-2H3,(H,29,30).
What are the key properties of 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-benzyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66747030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).