7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde

C23H21N3O3S — CID 123254836

IUPAC7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde
SMILESCOc1cc2c(cc1C1=NCCC(C)C=C1)-c1c(c(C=O)nn1-c1ccsc1)CO2
InChIInChI=1S/C23H21N3O3S/c1-14-3-4-19(24-7-5-14)16-9-17-22(10-21(16)28-2)29-12-18-20(11-27)25-26(23(17)18)15-6-8-30-13-15/h3-4,6,8-11,13-14H,5,7,12H2,1-2H3
InChIKeyWBRNQPBOMZIGSJ-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.70
Rot. Bonds4

About 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde

7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde (PubChem CID 123254836) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde
PubChem CID123254836
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde
SMILESCOc1cc2c(cc1C1=NCCC(C)C=C1)-c1c(c(C=O)nn1-c1ccsc1)CO2
InChIInChI=1S/C23H21N3O3S/c1-14-3-4-19(24-7-5-14)16-9-17-22(10-21(16)28-2)29-12-18-20(11-27)25-26(23(17)18)15-6-8-30-13-15/h3-4,6,8-11,13-14H,5,7,12H2,1-2H3
InChIKeyWBRNQPBOMZIGSJ-UHFFFAOYSA-N
XLogP4.70
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
CID 174012635
CID 174012635
[(4R,5S)-4,5-dihydroxy-2,2-dimethylpiperidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615584
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056751
N-tert-butyl-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056434
(3,3-dimethylmorpholin-4-yl)-[7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 87056984
N-tert-butyl-8-isocyano-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 140808239
N-(2,2-dimethylpropyl)-7-methoxy-8-(1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056901
N-(2-aminoethyl)-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 144766983
8-(3-amino-3-oxoprop-1-ynyl)-N-ethyl-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 130404245
7-methoxy-N-(3-methylazetidin-3-yl)-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121363453
N-(2,2-dimethylpropyl)-7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 155249982

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde?
The IUPAC name of 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde (CID 123254836) is 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde.
What is the SMILES notation for 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde?
The canonical SMILES for 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde is COc1cc2c(cc1C1=NCCC(C)C=C1)-c1c(c(C=O)nn1-c1ccsc1)CO2.
What is the InChIKey of 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde?
The InChIKey is WBRNQPBOMZIGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-3-4-19(24-7-5-14)16-9-17-22(10-21(16)28-2)29-12-18-20(11-27)25-26(23(17)18)15-6-8-30-13-15/h3-4,6,8-11,13-14H,5,7,12H2,1-2H3.
What are the key properties of 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde?
7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde has a molecular weight of 419.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-(4-methyl-3,4-dihydro-2H-azepin-7-yl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole-3-carbaldehyde is sourced from PubChem (CID 123254836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).