3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

C22H23N5O4 — CID 121120521

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCn1cnc(C2CCCC2)cc1=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C22H23N5O4/c28-21-11-16(14-3-1-2-4-14)24-12-27(21)8-7-23-22(29)18-10-17(25-26-18)15-5-6-19-20(9-15)31-13-30-19/h5-6,9-12,14H,1-4,7-8,13H2,(H,23,29)(H,25,26)
InChIKeyFDQYYVADBWXVHX-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.45
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 121120521) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID121120521
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCn1cnc(C2CCCC2)cc1=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C22H23N5O4/c28-21-11-16(14-3-1-2-4-14)24-12-27(21)8-7-23-22(29)18-10-17(25-26-18)15-5-6-19-20(9-15)31-13-30-19/h5-6,9-12,14H,1-4,7-8,13H2,(H,23,29)(H,25,26)
InChIKeyFDQYYVADBWXVHX-UHFFFAOYSA-N
XLogP2.45
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 121120412
3-(1,3-benzodioxol-5-yl)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71795159
N-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 121120033
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121116094
3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19513466
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 121120374
3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 90541794
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3,4-dimethylbenzamide
CID 71795178
3-(4-fluorophenyl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121119290
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 121120366
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 121120373

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide (CID 121120521) is 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide is O=C(NCCn1cnc(C2CCCC2)cc1=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is FDQYYVADBWXVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c28-21-11-16(14-3-1-2-4-14)24-12-27(21)8-7-23-22(29)18-10-17(25-26-18)15-5-6-19-20(9-15)31-13-30-19/h5-6,9-12,14H,1-4,7-8,13H2,(H,23,29)(H,25,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 121120521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).