[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C27H28ClN5O2 — CID 5221008

IUPAC[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cnn3c(C)c(Cc4cccc(Cl)c4)c(C)nc23)CC1
InChIInChI=1S/C27H28ClN5O2/c1-18-22(16-20-7-6-8-21(28)15-20)19(2)33-26(30-18)23(17-29-33)27(34)32-13-11-31(12-14-32)24-9-4-5-10-25(24)35-3/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyVMJCAUTXBBQMSS-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.56
Rot. Bonds5

About [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 5221008) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID5221008
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cnn3c(C)c(Cc4cccc(Cl)c4)c(C)nc23)CC1
InChIInChI=1S/C27H28ClN5O2/c1-18-22(16-20-7-6-8-21(28)15-20)19(2)33-26(30-18)23(17-29-33)27(34)32-13-11-31(12-14-32)24-9-4-5-10-25(24)35-3/h4-10,15,17H,11-14,16H2,1-3H3
InChIKeyVMJCAUTXBBQMSS-UHFFFAOYSA-N
XLogP4.56
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4109357
[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 3400698
[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46583951
[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3262969
6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 4547315
(1,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51309191
[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3698415
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 132970117
(7-chloroisoquinolin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 134091245
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 7494641
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089

Frequently Asked Questions

What is the IUPAC name of [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 5221008) is [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cnn3c(C)c(Cc4cccc(Cl)c4)c(C)nc23)CC1.
What is the InChIKey of [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is VMJCAUTXBBQMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-18-22(16-20-7-6-8-21(28)15-20)19(2)33-26(30-18)23(17-29-33)27(34)32-13-11-31(12-14-32)24-9-4-5-10-25(24)35-3/h4-10,15,17H,11-14,16H2,1-3H3.
What are the key properties of [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 490.01 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5221008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).