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

C12H22ClN7 — CID 170601878

IUPACN,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
SMILESCC(C)N1CCCn2nc(/C(=N/N)N(C)N)c(Cl)c2C1
InChIInChI=1S/C12H22ClN7/c1-8(2)19-5-4-6-20-9(7-19)10(13)11(17-20)12(16-14)18(3)15/h8H,4-7,14-15H2,1-3H3/b16-12-
InChIKeyRUCQRYUHBMJXCK-VBKFSLOCSA-N
MW299.81 g/mol
LogP0.58
Rot. Bonds2

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

N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide (PubChem CID 170601878) has the molecular formula C12H22ClN7 and a molecular weight of 299.81 g/mol. Its IUPAC name is N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
PubChem CID170601878
Molecular FormulaC12H22ClN7
Molecular Weight299.81 g/mol
Exact Mass299.16
IUPAC NameN,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
SMILESCC(C)N1CCCn2nc(/C(=N/N)N(C)N)c(Cl)c2C1
InChIInChI=1S/C12H22ClN7/c1-8(2)19-5-4-6-20-9(7-19)10(13)11(17-20)12(16-14)18(3)15/h8H,4-7,14-15H2,1-3H3/b16-12-
InChIKeyRUCQRYUHBMJXCK-VBKFSLOCSA-N
XLogP0.58
TPSA88.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
3-chloro-N,N-dimethyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
CID 168942778
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

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The IUPAC name of N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide (CID 170601878) is N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide.
What is the SMILES notation for N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The canonical SMILES for N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide is CC(C)N1CCCn2nc(/C(=N/N)N(C)N)c(Cl)c2C1.
What is the InChIKey of N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The InChIKey is RUCQRYUHBMJXCK-VBKFSLOCSA-N. The full InChI is InChI=1S/C12H22ClN7/c1-8(2)19-5-4-6-20-9(7-19)10(13)11(17-20)12(16-14)18(3)15/h8H,4-7,14-15H2,1-3H3/b16-12-.
What are the key properties of N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide has a molecular weight of 299.81 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-chloro-N-methyl-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide is sourced from PubChem (CID 170601878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).