[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

C21H25ClN5O+ — CID 3400698

IUPAC[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1nc2c(C(=O)N3CC[NH+](C)CC3)cnn2c(C)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN5O/c1-14-18(12-16-4-6-17(22)7-5-16)15(2)27-20(24-14)19(13-23-27)21(28)26-10-8-25(3)9-11-26/h4-7,13H,8-12H2,1-3H3/p+1
InChIKeyPSIJMUQDOZPRBE-UHFFFAOYSA-O
MW398.92 g/mol
LogP1.56
Rot. Bonds3

About [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 3400698) has the molecular formula C21H25ClN5O+ and a molecular weight of 398.92 g/mol. Its IUPAC name is [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID3400698
Molecular FormulaC21H25ClN5O+
Molecular Weight398.92 g/mol
Exact Mass398.17
IUPAC Name[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESCc1nc2c(C(=O)N3CC[NH+](C)CC3)cnn2c(C)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN5O/c1-14-18(12-16-4-6-17(22)7-5-16)15(2)27-20(24-14)19(13-23-27)21(28)26-10-8-25(3)9-11-26/h4-7,13H,8-12H2,1-3H3/p+1
InChIKeyPSIJMUQDOZPRBE-UHFFFAOYSA-O
XLogP1.56
TPSA54.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3262969
6-[(4-chlorophenyl)methyl]-N-cyclohexyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4300024
6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 4547315
[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4171846
6-[(4-chlorophenyl)methyl]-N-(3-methoxypropyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4163914
[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5221008
azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3698421
[5,7-dimethyl-6-[(2,4,6-trimethylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 122176403
[5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91908141
6-[3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55833531
6-[(2,5-dichlorophenyl)methyl]-N-(2-methoxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24771504
6-[(4-chlorophenyl)methyl]-5-methyl-3-(piperidine-1-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6619197

Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone (CID 3400698) is [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is Cc1nc2c(C(=O)N3CC[NH+](C)CC3)cnn2c(C)c1Cc1ccc(Cl)cc1.
What is the InChIKey of [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is PSIJMUQDOZPRBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24ClN5O/c1-14-18(12-16-4-6-17(22)7-5-16)15(2)27-20(24-14)19(13-23-27)21(28)26-10-8-25(3)9-11-26/h4-7,13H,8-12H2,1-3H3/p+1.
What are the key properties of [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone?
[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 398.92 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 3400698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).