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

C22H27N5O2 — CID 56656092

IUPAC1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(C3CCCCC3)cc12
InChIInChI=1S/C22H27N5O2/c1-3-26(4-2)20-18-12-16(15-8-6-5-7-9-15)10-11-19(18)24-22(25-20)27-14-17(13-23-27)21(28)29/h10-15H,3-9H2,1-2H3,(H,28,29)
InChIKeyNQNCIRVUWQYYHQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.41
Rot. Bonds6

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

1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56656092) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56656092
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(C3CCCCC3)cc12
InChIInChI=1S/C22H27N5O2/c1-3-26(4-2)20-18-12-16(15-8-6-5-7-9-15)10-11-19(18)24-22(25-20)27-14-17(13-23-27)21(28)29/h10-15H,3-9H2,1-2H3,(H,28,29)
InChIKeyNQNCIRVUWQYYHQ-UHFFFAOYSA-N
XLogP4.41
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.41
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-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56656092) is 1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is CCN(CC)c1nc(-n2cc(C(=O)O)cn2)nc2ccc(C3CCCCC3)cc12.
What is the InChIKey of 1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is NQNCIRVUWQYYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-26(4-2)20-18-12-16(15-8-6-5-7-9-15)10-11-19(18)24-22(25-20)27-14-17(13-23-27)21(28)29/h10-15H,3-9H2,1-2H3,(H,28,29).
What are the key properties of 1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclohexyl-4-(diethylamino)quinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56656092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).