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

C11H18ClN5 — CID 169146011

IUPAC3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
SMILES[H]/N=C(/c1nn2c(c1Cl)CN(C)CCC2)N(C)C
InChIInChI=1S/C11H18ClN5/c1-15(2)11(13)10-9(12)8-7-16(3)5-4-6-17(8)14-10/h13H,4-7H2,1-3H3/b13-11-
InChIKeyZDZPHVCWYNBKHS-QBFSEMIESA-N
MW255.75 g/mol
LogP1.26
Rot. Bonds1

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

3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide (PubChem CID 169146011) has the molecular formula C11H18ClN5 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide.

Molecular Properties

Compound Name3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
PubChem CID169146011
Molecular FormulaC11H18ClN5
Molecular Weight255.75 g/mol
Exact Mass255.13
IUPAC Name3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
SMILES[H]/N=C(/c1nn2c(c1Cl)CN(C)CCC2)N(C)C
InChIInChI=1S/C11H18ClN5/c1-15(2)11(13)10-9(12)8-7-16(3)5-4-6-17(8)14-10/h13H,4-7H2,1-3H3/b13-11-
InChIKeyZDZPHVCWYNBKHS-QBFSEMIESA-N
XLogP1.26
TPSA48.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.26
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-[(4-Chloro-1,5-dimethylpyrazol-3-yl)methyl]-4-methylpiperazine
CID 117670320
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The IUPAC name of 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide (CID 169146011) is 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide.
What is the SMILES notation for 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The canonical SMILES for 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide is [H]/N=C(/c1nn2c(c1Cl)CN(C)CCC2)N(C)C.
What is the InChIKey of 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
The InChIKey is ZDZPHVCWYNBKHS-QBFSEMIESA-N. The full InChI is InChI=1S/C11H18ClN5/c1-15(2)11(13)10-9(12)8-7-16(3)5-4-6-17(8)14-10/h13H,4-7H2,1-3H3/b13-11-.
What are the key properties of 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide?
3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide has a molecular weight of 255.75 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N,5-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide is sourced from PubChem (CID 169146011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).