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

C12H21ClN4 — CID 168942599

IUPAC1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine
SMILESCNCc1nn2c(c1Cl)CN(C(C)C)CCC2
InChIInChI=1S/C12H21ClN4/c1-9(2)16-5-4-6-17-11(8-16)12(13)10(15-17)7-14-3/h9,14H,4-8H2,1-3H3
InChIKeyHNBORTYICOMSEC-UHFFFAOYSA-N
MW256.78 g/mol
LogP1.87
Rot. Bonds3

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

1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine (PubChem CID 168942599) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine
PubChem CID168942599
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine
SMILESCNCc1nn2c(c1Cl)CN(C(C)C)CCC2
InChIInChI=1S/C12H21ClN4/c1-9(2)16-5-4-6-17-11(8-16)12(13)10(15-17)7-14-3/h9,14H,4-8H2,1-3H3
InChIKeyHNBORTYICOMSEC-UHFFFAOYSA-N
XLogP1.87
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
[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
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62566959

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine (CID 168942599) is 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine is CNCc1nn2c(c1Cl)CN(C(C)C)CCC2.
What is the InChIKey of 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine?
The InChIKey is HNBORTYICOMSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-9(2)16-5-4-6-17-11(8-16)12(13)10(15-17)7-14-3/h9,14H,4-8H2,1-3H3.
What are the key properties of 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine?
1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine has a molecular weight of 256.78 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine is sourced from PubChem (CID 168942599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).