N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

C20H20N6O3 — CID 53190062

IUPACN-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N6O3/c27-20(14-4-5-17-18(8-14)29-13-28-17)24-15-9-23-26(11-15)19-16(10-21-12-22-19)25-6-2-1-3-7-25/h4-5,8-12H,1-3,6-7,13H2,(H,24,27)
InChIKeyXFOVNOQZYAXTJL-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.63
Rot. Bonds4

About N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 53190062) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID53190062
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC NameN-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N6O3/c27-20(14-4-5-17-18(8-14)29-13-28-17)24-15-9-23-26(11-15)19-16(10-21-12-22-19)25-6-2-1-3-7-25/h4-5,8-12H,1-3,6-7,13H2,(H,24,27)
InChIKeyXFOVNOQZYAXTJL-UHFFFAOYSA-N
XLogP2.63
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N-[1-(5-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]benzamide
CID 53189946
N-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 71810180
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 129354398
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7593475
N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzodioxole-5-carboxamide
CID 91967957
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46267978
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 46484817
N-[1-[1-(2-methoxyethylamino)-2-methyl-1-oxopropan-2-yl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 71448790

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (CID 53190062) is N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XFOVNOQZYAXTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c27-20(14-4-5-17-18(8-14)29-13-28-17)24-15-9-23-26(11-15)19-16(10-21-12-22-19)25-6-2-1-3-7-25/h4-5,8-12H,1-3,6-7,13H2,(H,24,27).
What are the key properties of N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 53190062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).