1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

C22H18ClN5O3 — CID 56656421

IUPAC1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(N3CCCC3)c3cc(Oc4ccc(Cl)cc4)ccc3n2)c1
InChIInChI=1S/C22H18ClN5O3/c23-15-3-5-16(6-4-15)31-17-7-8-19-18(11-17)20(27-9-1-2-10-27)26-22(25-19)28-13-14(12-24-28)21(29)30/h3-8,11-13H,1-2,9-10H2,(H,29,30)
InChIKeyYEHGRYMGRBBRMA-UHFFFAOYSA-N
MW435.87 g/mol
LogP4.56
Rot. Bonds5

About 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56656421) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56656421
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(N3CCCC3)c3cc(Oc4ccc(Cl)cc4)ccc3n2)c1
InChIInChI=1S/C22H18ClN5O3/c23-15-3-5-16(6-4-15)31-17-7-8-19-18(11-17)20(27-9-1-2-10-27)26-22(25-19)28-13-14(12-24-28)21(29)30/h3-8,11-13H,1-2,9-10H2,(H,29,30)
InChIKeyYEHGRYMGRBBRMA-UHFFFAOYSA-N
XLogP4.56
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56656421) is 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(N3CCCC3)c3cc(Oc4ccc(Cl)cc4)ccc3n2)c1.
What is the InChIKey of 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is YEHGRYMGRBBRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c23-15-3-5-16(6-4-15)31-17-7-8-19-18(11-17)20(27-9-1-2-10-27)26-22(25-19)28-13-14(12-24-28)21(29)30/h3-8,11-13H,1-2,9-10H2,(H,29,30).
What are the key properties of 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 435.87 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenoxy)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56656421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).