[4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone

C30H29N5O2 — CID 3706685

IUPAC[4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nc2c(-c3ccccc3)c(C)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1
InChIInChI=1S/C30H29N5O2/c1-21-25(20-23-10-5-3-6-11-23)29(33-15-17-34(18-16-33)30(36)26-14-9-19-37-26)35-28(31-21)27(22(2)32-35)24-12-7-4-8-13-24/h3-14,19H,15-18,20H2,1-2H3
InChIKeyZHQVWLDGWPYTGU-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.16
Rot. Bonds5

About [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3706685) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3706685
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name[4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nc2c(-c3ccccc3)c(C)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1
InChIInChI=1S/C30H29N5O2/c1-21-25(20-23-10-5-3-6-11-23)29(33-15-17-34(18-16-33)30(36)26-14-9-19-37-26)35-28(31-21)27(22(2)32-35)24-12-7-4-8-13-24/h3-14,19H,15-18,20H2,1-2H3
InChIKeyZHQVWLDGWPYTGU-UHFFFAOYSA-N
XLogP5.16
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-benzyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine
CID 7583080
6-ethyl-2,5-dimethyl-3-phenyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 2035725
5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135687595
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 46098328
furan-2-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 171130326
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 3574687
[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 46098231
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(4-hydroxyphenyl)acetamide
CID 3264033
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
1-[4-(6-benzyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-methylbut-2-en-1-one
CID 46098334
2-[4-(furan-2-carbonyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135448588
2-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 4585397

Frequently Asked Questions

What is the IUPAC name of [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone (CID 3706685) is [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone is Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccccc1.
What is the InChIKey of [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is ZHQVWLDGWPYTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-21-25(20-23-10-5-3-6-11-23)29(33-15-17-34(18-16-33)30(36)26-14-9-19-37-26)35-28(31-21)27(22(2)32-35)24-12-7-4-8-13-24/h3-14,19H,15-18,20H2,1-2H3.
What are the key properties of [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 491.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-benzyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3706685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).