N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide

C20H22ClN5O2 — CID 53146871

IUPACN-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCC(c2cc(=O)n3nccc3n2C)CC1
InChIInChI=1S/C20H22ClN5O2/c1-13-15(21)4-3-5-16(13)23-20(28)25-10-7-14(8-11-25)17-12-19(27)26-18(24(17)2)6-9-22-26/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,23,28)
InChIKeyXXQUTQCWKOWCFM-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.41
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide

N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide (PubChem CID 53146871) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide
PubChem CID53146871
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)N1CCC(c2cc(=O)n3nccc3n2C)CC1
InChIInChI=1S/C20H22ClN5O2/c1-13-15(21)4-3-5-16(13)23-20(28)25-10-7-14(8-11-25)17-12-19(27)26-18(24(17)2)6-9-22-26/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,23,28)
InChIKeyXXQUTQCWKOWCFM-UHFFFAOYSA-N
XLogP3.41
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide (CID 53146871) is N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CCC(c2cc(=O)n3nccc3n2C)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide?
The InChIKey is XXQUTQCWKOWCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-13-15(21)4-3-5-16(13)23-20(28)25-10-7-14(8-11-25)17-12-19(27)26-18(24(17)2)6-9-22-26/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,23,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide?
N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 53146871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).