2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone

C10H14ClN3O — CID 166431943

IUPAC2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone
SMILESCn1ncc2c1CN(C(=O)CCl)CCC2
InChIInChI=1S/C10H14ClN3O/c1-13-9-7-14(10(15)5-11)4-2-3-8(9)6-12-13/h6H,2-5,7H2,1H3
InChIKeyJEMHNJWOECMTCT-UHFFFAOYSA-N
MW227.69 g/mol
LogP0.93
Rot. Bonds1

About 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone

2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone (PubChem CID 166431943) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone
PubChem CID166431943
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone
SMILESCn1ncc2c1CN(C(=O)CCl)CCC2
InChIInChI=1S/C10H14ClN3O/c1-13-9-7-14(10(15)5-11)4-2-3-8(9)6-12-13/h6H,2-5,7H2,1H3
InChIKeyJEMHNJWOECMTCT-UHFFFAOYSA-N
XLogP0.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
CID 92566458
1-(1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 129182181
(4-methylphenyl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 95857705
2H-benzotriazol-5-yl-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 128716961
1-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole
CID 86238304
methyl 5-(2-chloroacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate
CID 166407985
(4-methyl-2-phenyl-1,3-oxazol-5-yl)-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)methanone
CID 122152811
1-bicyclo[1.1.0]butanyl-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 167750680
(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128717290
2-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028
1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-amine
CID 145320207
3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 108732236

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone?
The IUPAC name of 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone (CID 166431943) is 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone is Cn1ncc2c1CN(C(=O)CCl)CCC2.
What is the InChIKey of 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone?
The InChIKey is JEMHNJWOECMTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-13-9-7-14(10(15)5-11)4-2-3-8(9)6-12-13/h6H,2-5,7H2,1H3.
What are the key properties of 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone?
2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone has a molecular weight of 227.69 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-c]azepin-7-yl)ethanone is sourced from PubChem (CID 166431943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).