N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide

C17H21N5O2S — CID 70740608

IUPACN-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc2n(n1)CCCN(Cc1cccc(C#N)c1)C2
InChIInChI=1S/C17H21N5O2S/c1-25(23,24)19-11-16-9-17-13-21(6-3-7-22(17)20-16)12-15-5-2-4-14(8-15)10-18/h2,4-5,8-9,19H,3,6-7,11-13H2,1H3
InChIKeyBRCLPCYXDSCULU-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.21
Rot. Bonds5

About N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide

N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (PubChem CID 70740608) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
PubChem CID70740608
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc2n(n1)CCCN(Cc1cccc(C#N)c1)C2
InChIInChI=1S/C17H21N5O2S/c1-25(23,24)19-11-16-9-17-13-21(6-3-7-22(17)20-16)12-15-5-2-4-14(8-15)10-18/h2,4-5,8-9,19H,3,6-7,11-13H2,1H3
InChIKeyBRCLPCYXDSCULU-UHFFFAOYSA-N
XLogP1.21
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{[5-(2,5-dimethylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70734867
3-cyano-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70738414
N-{[5-(3-fluoro-5-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70758549
N-{[5-(3-vinylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70769571
4-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70771708
N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-phenylmethanesulfonamide
CID 70782476
N-{[5-(3-phenylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 72856535
4-[4-(1,3,5-Trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 51124784
1-[2-(3,5-Dimethylpyrazol-1-yl)ethyl]-4-[(3-fluorophenyl)methylsulfonyl]-1,4-diazepane
CID 71790626
3-[[3-(3,5-Dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile
CID 78825379
1-methylsulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepine
CID 121589730
1-(4-fluorophenyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanesulfonamide
CID 70713512

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (CID 70740608) is N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc2n(n1)CCCN(Cc1cccc(C#N)c1)C2.
What is the InChIKey of N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The InChIKey is BRCLPCYXDSCULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-25(23,24)19-11-16-9-17-13-21(6-3-7-22(17)20-16)12-15-5-2-4-14(8-15)10-18/h2,4-5,8-9,19H,3,6-7,11-13H2,1H3.
What are the key properties of N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide has a molecular weight of 359.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70740608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).