1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid

C16H16BrN5O2 — CID 56655627

IUPAC1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(Br)ccc12
InChIInChI=1S/C16H16BrN5O2/c1-3-21(4-2)14-12-6-5-11(17)7-13(12)19-16(20-14)22-9-10(8-18-22)15(23)24/h5-9H,3-4H2,1-2H3,(H,23,24)
InChIKeyVZCNKQNJUKNSON-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.12
Rot. Bonds5

About 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid

1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655627) has the molecular formula C16H16BrN5O2 and a molecular weight of 390.24 g/mol. Its IUPAC name is 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655627
Molecular FormulaC16H16BrN5O2
Molecular Weight390.24 g/mol
Exact Mass389.05
IUPAC Name1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(Br)ccc12
InChIInChI=1S/C16H16BrN5O2/c1-3-21(4-2)14-12-6-5-11(17)7-13(12)19-16(20-14)22-9-10(8-18-22)15(23)24/h5-9H,3-4H2,1-2H3,(H,23,24)
InChIKeyVZCNKQNJUKNSON-UHFFFAOYSA-N
XLogP3.12
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655627) is 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is CCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2cc(Br)ccc12.
What is the InChIKey of 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is VZCNKQNJUKNSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2/c1-3-21(4-2)14-12-6-5-11(17)7-13(12)19-16(20-14)22-9-10(8-18-22)15(23)24/h5-9H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 390.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).