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

C28H30ClN5O — CID 3262973

IUPAC[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34)CC2C)c1
InChIInChI=1S/C28H30ClN5O/c1-18-8-7-10-23(14-18)33-13-12-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-9-5-6-11-26(22)29/h5-11,14,16,19H,12-13,15,17H2,1-4H3
InChIKeyKEKBMEKUPOZEOK-UHFFFAOYSA-N
MW488.04 g/mol
LogP5.25
Rot. Bonds4

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

[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 3262973) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID3262973
Molecular FormulaC28H30ClN5O
Molecular Weight488.04 g/mol
Exact Mass487.21
IUPAC Name[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34)CC2C)c1
InChIInChI=1S/C28H30ClN5O/c1-18-8-7-10-23(14-18)33-13-12-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-9-5-6-11-26(22)29/h5-11,14,16,19H,12-13,15,17H2,1-4H3
InChIKeyKEKBMEKUPOZEOK-UHFFFAOYSA-N
XLogP5.25
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3262969
[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 23736025
azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3698421
[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3698415
8,8-dimethyl-3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-7,9-dihydropyrazolo[1,5-a]quinazolin-6-one
CID 53097621
[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-(1-piperidin-1-ylisoquinolin-4-yl)methanone
CID 92876993
[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 172718678
[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 3400698
N-[(2-chlorophenyl)methyl]-6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5220894
[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
[5,7-dimethyl-6-[(2,4,6-trimethylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 122176403
1H-indazol-4-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 166207018

Frequently Asked Questions

What is the IUPAC name of [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 3262973) is [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cnn4c(C)c(Cc5ccccc5Cl)c(C)nc34)CC2C)c1.
What is the InChIKey of [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is KEKBMEKUPOZEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O/c1-18-8-7-10-23(14-18)33-13-12-32(17-19(33)2)28(35)25-16-30-34-21(4)24(20(3)31-27(25)34)15-22-9-5-6-11-26(22)29/h5-11,14,16,19H,12-13,15,17H2,1-4H3.
What are the key properties of [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 488.04 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3262973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).