N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide

C22H23ClN4O2 — CID 46341582

IUPACN-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3CCCn4nc(C)cc43)cc2)cc1Cl
InChIInChI=1S/C22H23ClN4O2/c1-15-12-21-26(10-3-11-27(21)25-15)14-16-4-6-17(7-5-16)22(28)24-18-8-9-20(29-2)19(23)13-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,28)
InChIKeyQJAADEMAYNMTJV-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.52
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide

N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide (PubChem CID 46341582) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
PubChem CID46341582
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CN3CCCn4nc(C)cc43)cc2)cc1Cl
InChIInChI=1S/C22H23ClN4O2/c1-15-12-21-26(10-3-11-27(21)25-15)14-16-4-6-17(7-5-16)22(28)24-18-8-9-20(29-2)19(23)13-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,28)
InChIKeyQJAADEMAYNMTJV-UHFFFAOYSA-N
XLogP4.52
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide (CID 46341582) is N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide is COc1ccc(NC(=O)c2ccc(CN3CCCn4nc(C)cc43)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The InChIKey is QJAADEMAYNMTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15-12-21-26(10-3-11-27(21)25-15)14-16-4-6-17(7-5-16)22(28)24-18-8-9-20(29-2)19(23)13-18/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide has a molecular weight of 410.91 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-[(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 46341582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).