1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one

C20H27N5O — CID 56910304

IUPAC1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(Cc3cc4n(n3)CCCNC4)CC2=O)c1
InChIInChI=1S/C20H27N5O/c1-15-8-16(2)10-18(9-15)24-7-6-23(14-20(24)26)13-17-11-19-12-21-4-3-5-25(19)22-17/h8-11,21H,3-7,12-14H2,1-2H3
InChIKeyQYPWJJIVBKSMID-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.84
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one

1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one (PubChem CID 56910304) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one
PubChem CID56910304
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(Cc3cc4n(n3)CCCNC4)CC2=O)c1
InChIInChI=1S/C20H27N5O/c1-15-8-16(2)10-18(9-15)24-7-6-23(14-20(24)26)13-17-11-19-12-21-4-3-5-25(19)22-17/h8-11,21H,3-7,12-14H2,1-2H3
InChIKeyQYPWJJIVBKSMID-UHFFFAOYSA-N
XLogP1.84
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[(3,5-dimethylphenyl)methyl]-2-(piperazin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 144720933
(3R)-N,N-dimethyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrrolidin-3-amine
CID 95720235
2-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56886042
1-(3,5-dimethylphenyl)-4-[(1-phenyltriazol-4-yl)methyl]piperazin-2-one
CID 56891187
3-methyl-8-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;dihydrochloride
CID 154895528
1-(3,5-dimethylphenyl)-4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-2-one
CID 56895855
3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride
CID 154893702
2-[[(3R)-3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95715815
4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-1H-pyridazin-6-one;dihydrochloride
CID 154893061
ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
CID 112547177
2-[[(4R)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95719438

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 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) is 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one is Cc1cc(C)cc(N2CCN(Cc3cc4n(n3)CCCNC4)CC2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one?
The InChIKey is QYPWJJIVBKSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-8-16(2)10-18(9-15)24-7-6-23(14-20(24)26)13-17-11-19-12-21-4-3-5-25(19)22-17/h8-11,21H,3-7,12-14H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one?
1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one has a molecular weight of 353.47 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 56910304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).