3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine

C20H28FN5 — CID 12751456

IUPAC3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine
SMILESCCc1nn(C)c2c1C(c1cccc(F)c1)=NCCN2CCCN(C)C
InChIInChI=1S/C20H28FN5/c1-5-17-18-19(15-8-6-9-16(21)14-15)22-10-13-26(12-7-11-24(2)3)20(18)25(4)23-17/h6,8-9,14H,5,7,10-13H2,1-4H3
InChIKeyHNHIMUZXGSMXPS-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.73
Rot. Bonds6

About 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine

3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine (PubChem CID 12751456) has the molecular formula C20H28FN5 and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine
PubChem CID12751456
Molecular FormulaC20H28FN5
Molecular Weight357.48 g/mol
Exact Mass357.23
IUPAC Name3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine
SMILESCCc1nn(C)c2c1C(c1cccc(F)c1)=NCCN2CCCN(C)C
InChIInChI=1S/C20H28FN5/c1-5-17-18-19(15-8-6-9-16(21)14-15)22-10-13-26(12-7-11-24(2)3)20(18)25(4)23-17/h6,8-9,14H,5,7,10-13H2,1-4H3
InChIKeyHNHIMUZXGSMXPS-UHFFFAOYSA-N
XLogP2.73
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine (CID 12751456) is 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine is CCc1nn(C)c2c1C(c1cccc(F)c1)=NCCN2CCCN(C)C.
What is the InChIKey of 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is HNHIMUZXGSMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5/c1-5-17-18-19(15-8-6-9-16(21)14-15)22-10-13-26(12-7-11-24(2)3)20(18)25(4)23-17/h6,8-9,14H,5,7,10-13H2,1-4H3.
What are the key properties of 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine?
3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 357.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(3-fluorophenyl)-1-methyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepin-8-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 12751456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).