1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde

C18H24Cl2N4O3 — CID 144720722

IUPAC1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde
SMILESCN.COCc1cc(Cl)cc(Cl)c1.O=Cc1cc2n(n1)CCCN(C=O)C2
InChIInChI=1S/C9H11N3O2.C8H8Cl2O.CH5N/c13-6-8-4-9-5-11(7-14)2-1-3-12(9)10-8;1-11-5-6-2-7(9)4-8(10)3-6;1-2/h4,6-7H,1-3,5H2;2-4H,5H2,1H3;2H2,1H3
InChIKeyOMMHEPVCHPSPNX-UHFFFAOYSA-N
MW415.32 g/mol
LogP2.77
Rot. Bonds4

About 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde

1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde (PubChem CID 144720722) has the molecular formula C18H24Cl2N4O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde.

Molecular Properties

Compound Name1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde
PubChem CID144720722
Molecular FormulaC18H24Cl2N4O3
Molecular Weight415.32 g/mol
Exact Mass414.12
IUPAC Name1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde
SMILESCN.COCc1cc(Cl)cc(Cl)c1.O=Cc1cc2n(n1)CCCN(C=O)C2
InChIInChI=1S/C9H11N3O2.C8H8Cl2O.CH5N/c13-6-8-4-9-5-11(7-14)2-1-3-12(9)10-8;1-11-5-6-2-7(9)4-8(10)3-6;1-2/h4,6-7H,1-3,5H2;2-4H,5H2,1H3;2H2,1H3
InChIKeyOMMHEPVCHPSPNX-UHFFFAOYSA-N
XLogP2.77
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene
CID 144720743
2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1-(methoxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 144720765
2-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde
CID 144720889
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 86345838
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-2-carbaldehyde
CID 11286491
methanamine;methoxymethylbenzene;piperidine-1-carbaldehyde
CID 145106893
4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbaldehyde
CID 11845421
(3,5-dichlorophenyl)methyl formate;(4-fluoropiperidin-1-yl)-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methanone
CID 144720733
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90463208
5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbaldehyde
CID 82402181
[3-chloro-5-(trifluoromethyl)phenyl]methyl 2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 90460564
8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90461152

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde?
The IUPAC name of 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde (CID 144720722) is 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde.
What is the SMILES notation for 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde?
The canonical SMILES for 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde is CN.COCc1cc(Cl)cc(Cl)c1.O=Cc1cc2n(n1)CCCN(C=O)C2.
What is the InChIKey of 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde?
The InChIKey is OMMHEPVCHPSPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2.C8H8Cl2O.CH5N/c13-6-8-4-9-5-11(7-14)2-1-3-12(9)10-8;1-11-5-6-2-7(9)4-8(10)3-6;1-2/h4,6-7H,1-3,5H2;2-4H,5H2,1H3;2H2,1H3.
What are the key properties of 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde?
1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde has a molecular weight of 415.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(methoxymethyl)benzene;methanamine;4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarbaldehyde is sourced from PubChem (CID 144720722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).