1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

C23H20ClN5O2 — CID 66747410

IUPAC1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1ccccc1-c1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1Cl
InChIInChI=1S/C23H20ClN5O2/c1-14-6-2-3-7-16(14)17-10-18-20(11-19(17)24)26-23(27-21(18)28-8-4-5-9-28)29-13-15(12-25-29)22(30)31/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,30,31)
InChIKeyVYBPJAIRPVQNKB-UHFFFAOYSA-N
MW433.90 g/mol
LogP4.74
Rot. Bonds4

About 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 66747410) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID66747410
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1ccccc1-c1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1Cl
InChIInChI=1S/C23H20ClN5O2/c1-14-6-2-3-7-16(14)17-10-18-20(11-19(17)24)26-23(27-21(18)28-8-4-5-9-28)29-13-15(12-25-29)22(30)31/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,30,31)
InChIKeyVYBPJAIRPVQNKB-UHFFFAOYSA-N
XLogP4.74
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 66747410) is 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1ccccc1-c1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1Cl.
What is the InChIKey of 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is VYBPJAIRPVQNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-14-6-2-3-7-16(14)17-10-18-20(11-19(17)24)26-23(27-21(18)28-8-4-5-9-28)29-13-15(12-25-29)22(30)31/h2-3,6-7,10-13H,4-5,8-9H2,1H3,(H,30,31).
What are the key properties of 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 433.90 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-(2-methylphenyl)-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66747410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).