1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid

C22H25N5O2 — CID 56656090

IUPAC1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(N3CCCC3)c3cc(C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C22H25N5O2/c28-21(29)17-13-23-27(14-17)22-24-19-9-8-16(15-6-2-1-3-7-15)12-18(19)20(25-22)26-10-4-5-11-26/h8-9,12-15H,1-7,10-11H2,(H,28,29)
InChIKeyMSPKAJJFXYLKRO-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.16
Rot. Bonds4

About 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid

1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid (PubChem CID 56656090) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid
PubChem CID56656090
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(N3CCCC3)c3cc(C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C22H25N5O2/c28-21(29)17-13-23-27(14-17)22-24-19-9-8-16(15-6-2-1-3-7-15)12-18(19)20(25-22)26-10-4-5-11-26/h8-9,12-15H,1-7,10-11H2,(H,28,29)
InChIKeyMSPKAJJFXYLKRO-UHFFFAOYSA-N
XLogP4.16
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid (CID 56656090) is 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(N3CCCC3)c3cc(C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is MSPKAJJFXYLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-21(29)17-13-23-27(14-17)22-24-19-9-8-16(15-6-2-1-3-7-15)12-18(19)20(25-22)26-10-4-5-11-26/h8-9,12-15H,1-7,10-11H2,(H,28,29).
What are the key properties of 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid?
1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 391.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclohexyl-4-pyrrolidin-1-ylquinazolin-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 56656090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).