1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane

C12H23ClN4 — CID 169145702

IUPAC1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane
SMILESCC.CNCc1nn2c(c1Cl)CN(C)CCC2
InChIInChI=1S/C10H17ClN4.C2H6/c1-12-6-8-10(11)9-7-14(2)4-3-5-15(9)13-8;1-2/h12H,3-7H2,1-2H3;1-2H3
InChIKeyOSOPDDFIMNFNKH-UHFFFAOYSA-N
MW258.80 g/mol
LogP2.12
Rot. Bonds2

About 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane

1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane (PubChem CID 169145702) has the molecular formula C12H23ClN4 and a molecular weight of 258.80 g/mol. Its IUPAC name is 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane.

Molecular Properties

Compound Name1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane
PubChem CID169145702
Molecular FormulaC12H23ClN4
Molecular Weight258.80 g/mol
Exact Mass258.16
IUPAC Name1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane
SMILESCC.CNCc1nn2c(c1Cl)CN(C)CCC2
InChIInChI=1S/C10H17ClN4.C2H6/c1-12-6-8-10(11)9-7-14(2)4-3-5-15(9)13-8;1-2/h12H,3-7H2,1-2H3;1-2H3
InChIKeyOSOPDDFIMNFNKH-UHFFFAOYSA-N
XLogP2.12
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.80
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-ethylamine hydrochloride
CID 16192641
2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 6484254
[4-Chloro-1,2-di(propan-2-yl)-5-(trifluoromethyl)pyrazol-1-ium-3-yl]methanamine
CID 59826472
[4-Chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methanamine
CID 59833769
[4-Chloro-2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methanamine
CID 59833771
1-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-methylmethanamine
CID 70967699
1-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-methylmethanamine
CID 117670310
[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanamine;ethane;propane
CID 142843305
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-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine
CID 62567154
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 65857950
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 65861029

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane?
The IUPAC name of 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane (CID 169145702) is 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane.
What is the SMILES notation for 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane?
The canonical SMILES for 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane is CC.CNCc1nn2c(c1Cl)CN(C)CCC2.
What is the InChIKey of 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane?
The InChIKey is OSOPDDFIMNFNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4.C2H6/c1-12-6-8-10(11)9-7-14(2)4-3-5-15(9)13-8;1-2/h12H,3-7H2,1-2H3;1-2H3.
What are the key properties of 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane?
1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane has a molecular weight of 258.80 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine;ethane is sourced from PubChem (CID 169145702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).