1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine

C12H21ClN4 — CID 169145434

IUPAC1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine
SMILESCCN1CCCn2nc(CN(C)C)c(Cl)c2C1
InChIInChI=1S/C12H21ClN4/c1-4-16-6-5-7-17-11(9-16)12(13)10(14-17)8-15(2)3/h4-9H2,1-3H3
InChIKeyFGQNASWKCZNHEZ-UHFFFAOYSA-N
MW256.78 g/mol
LogP1.82
Rot. Bonds3

About 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine

1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine (PubChem CID 169145434) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine
PubChem CID169145434
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine
SMILESCCN1CCCn2nc(CN(C)C)c(Cl)c2C1
InChIInChI=1S/C12H21ClN4/c1-4-16-6-5-7-17-11(9-16)12(13)10(14-17)8-15(2)3/h4-9H2,1-3H3
InChIKeyFGQNASWKCZNHEZ-UHFFFAOYSA-N
XLogP1.82
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-Chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine
CID 59826472
1-[4-chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylmethanamine
CID 59833744
1-[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylmethanamine
CID 59833745
5-(Azidomethyl)-4-chloro-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 59833746
3-(Azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 59833760
1-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N,N-dimethylmethanamine
CID 71053860
1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-2,2-difluoro-N,N-dimethylethenamine
CID 178966044
N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
CID 107487426
N-(2-bromoethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
CID 107487531
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107487833
N-(2-chloroethyl)-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
CID 107487911
N-(2-bromoethyl)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 107488242

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine (CID 169145434) is 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine is CCN1CCCn2nc(CN(C)C)c(Cl)c2C1.
What is the InChIKey of 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine?
The InChIKey is FGQNASWKCZNHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-4-16-6-5-7-17-11(9-16)12(13)10(14-17)8-15(2)3/h4-9H2,1-3H3.
What are the key properties of 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine?
1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine has a molecular weight of 256.78 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 169145434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).