N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide

C24H27N5O4 — CID 137049139

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(CC2COc3ccccc3O2)C(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C24H27N5O4/c1-14(2)28(12-16-13-32-20-9-4-5-10-21(20)33-16)23(31)18-11-25-29(15(18)3)24-26-19-8-6-7-17(19)22(30)27-24/h4-5,9-11,14,16H,6-8,12-13H2,1-3H3,(H,26,27,30)
InChIKeyUGLUQATVVPXELR-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.44
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide (PubChem CID 137049139) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide
PubChem CID137049139
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(CC2COc3ccccc3O2)C(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C24H27N5O4/c1-14(2)28(12-16-13-32-20-9-4-5-10-21(20)33-16)23(31)18-11-25-29(15(18)3)24-26-19-8-6-7-17(19)22(30)27-24/h4-5,9-11,14,16H,6-8,12-13H2,1-3H3,(H,26,27,30)
InChIKeyUGLUQATVVPXELR-UHFFFAOYSA-N
XLogP2.44
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide (CID 137049139) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide is Cc1c(C(=O)N(CC2COc3ccccc3O2)C(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is UGLUQATVVPXELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-14(2)28(12-16-13-32-20-9-4-5-10-21(20)33-16)23(31)18-11-25-29(15(18)3)24-26-19-8-6-7-17(19)22(30)27-24/h4-5,9-11,14,16H,6-8,12-13H2,1-3H3,(H,26,27,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 137049139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).