3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide

C13H22ClN5 — CID 168942778

IUPAC3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
SMILES[H]/N=C(/c1nn2c(c1Cl)CN(C(C)C)CCC2)N(C)C
InChIInChI=1S/C13H22ClN5/c1-9(2)18-6-5-7-19-10(8-18)11(14)12(16-19)13(15)17(3)4/h9,15H,5-8H2,1-4H3/b15-13-
InChIKeyPMHDSRMHMBOTGM-SQFISAMPSA-N
MW283.81 g/mol
LogP2.04
Rot. Bonds2

About 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide

3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide (PubChem CID 168942778) has the molecular formula C13H22ClN5 and a molecular weight of 283.81 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
PubChem CID168942778
Molecular FormulaC13H22ClN5
Molecular Weight283.81 g/mol
Exact Mass283.16
IUPAC Name3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
SMILES[H]/N=C(/c1nn2c(c1Cl)CN(C(C)C)CCC2)N(C)C
InChIInChI=1S/C13H22ClN5/c1-9(2)18-6-5-7-19-10(8-18)11(14)12(16-19)13(15)17(3)4/h9,15H,5-8H2,1-4H3/b15-13-
InChIKeyPMHDSRMHMBOTGM-SQFISAMPSA-N
XLogP2.04
TPSA48.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.81
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methylmethanamine
CID 168942599
N-[(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopropanamine
CID 168942758
1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine;ethane
CID 168942809
1-(3-chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine
CID 168942810
1-(3-chloro-5-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine
CID 169145434
3-Chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane
CID 169145497
3-Chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
CID 169145498
1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine;ethane
CID 169145503
1-(3-chloro-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine
CID 169145504
N,N,3,5-tetramethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
CID 169145571
3-Chloro-5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine;ethane
CID 169145678

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The IUPAC name of 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide (CID 168942778) is 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide.
What is the SMILES notation for 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The canonical SMILES for 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide is [H]/N=C(/c1nn2c(c1Cl)CN(C(C)C)CCC2)N(C)C.
What is the InChIKey of 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The InChIKey is PMHDSRMHMBOTGM-SQFISAMPSA-N. The full InChI is InChI=1S/C13H22ClN5/c1-9(2)18-6-5-7-19-10(8-18)11(14)12(16-19)13(15)17(3)4/h9,15H,5-8H2,1-4H3/b15-13-.
What are the key properties of 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide has a molecular weight of 283.81 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide is sourced from PubChem (CID 168942778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).