5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C21H31N5 — CID 144720933

IUPAC5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCc1cc(C)cc(CN2CCCn3nc(CN4CCNCC4)cc3C2)c1
InChIInChI=1S/C21H31N5/c1-17-10-18(2)12-19(11-17)14-25-6-3-7-26-21(16-25)13-20(23-26)15-24-8-4-22-5-9-24/h10-13,22H,3-9,14-16H2,1-2H3
InChIKeyRCKLJWBCMUFOGK-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.31
Rot. Bonds4

About 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 144720933) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID144720933
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCc1cc(C)cc(CN2CCCn3nc(CN4CCNCC4)cc3C2)c1
InChIInChI=1S/C21H31N5/c1-17-10-18(2)12-19(11-17)14-25-6-3-7-26-21(16-25)13-20(23-26)15-24-8-4-22-5-9-24/h10-13,22H,3-9,14-16H2,1-2H3
InChIKeyRCKLJWBCMUFOGK-UHFFFAOYSA-N
XLogP2.31
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]piperazin-2-one
CID 56913541
formaldehyde;5-methyl-2-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 177033704
1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828
1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one
CID 56910304
2-methyl-1-[2-(piperazin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 177354703
2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56906009
3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56912890
2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 56888635
1-morpholin-4-yl-3-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-one
CID 72921641
1-[(3-methyl-5-nitrophenyl)methyl]piperazine
CID 82510494
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
3-[5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56915124

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 144720933) is 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is Cc1cc(C)cc(CN2CCCn3nc(CN4CCNCC4)cc3C2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is RCKLJWBCMUFOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-17-10-18(2)12-19(11-17)14-25-6-3-7-26-21(16-25)13-20(23-26)15-24-8-4-22-5-9-24/h10-13,22H,3-9,14-16H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 353.51 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 144720933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).