N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide

C22H25N5O4 — CID 135892785

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N5O4/c1-12-13(2)24-22(25-21(12)29)27-15(4)17(14(3)26-27)6-8-20(28)23-10-16-5-7-18-19(9-16)31-11-30-18/h5,7,9H,6,8,10-11H2,1-4H3,(H,23,28)(H,24,25,29)
InChIKeyHSPVRGQFYBRNMA-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.17
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide (PubChem CID 135892785) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
PubChem CID135892785
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N5O4/c1-12-13(2)24-22(25-21(12)29)27-15(4)17(14(3)26-27)6-8-20(28)23-10-16-5-7-18-19(9-16)31-11-30-18/h5,7,9H,6,8,10-11H2,1-4H3,(H,23,28)(H,24,25,29)
InChIKeyHSPVRGQFYBRNMA-UHFFFAOYSA-N
XLogP2.17
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35809933
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CID 135783257
N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961047
3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 110608974
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 136665369
N-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961331
3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 135892810
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 35322727
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CID 91949751
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
CID 17489606
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CID 18132174

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide (CID 135892785) is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide is Cc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide?
The InChIKey is HSPVRGQFYBRNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-12-13(2)24-22(25-21(12)29)27-15(4)17(14(3)26-27)6-8-20(28)23-10-16-5-7-18-19(9-16)31-11-30-18/h5,7,9H,6,8,10-11H2,1-4H3,(H,23,28)(H,24,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide has a molecular weight of 423.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide is sourced from PubChem (CID 135892785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).