1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone

C22H34N6O3S — CID 134402275

IUPAC1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone
SMILESCCc1n[nH]c2c1CN(C(=O)COC)CC(CC(S)c1n[nH]c3c1CN(CCOC)C3)C2
InChIInChI=1S/C22H34N6O3S/c1-4-17-15-11-28(21(29)13-31-3)9-14(7-18(15)24-23-17)8-20(32)22-16-10-27(5-6-30-2)12-19(16)25-26-22/h14,20,32H,4-13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyGPODIKQTCKCIMY-UHFFFAOYSA-N
MW462.62 g/mol
LogP1.87
Rot. Bonds9

About 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone

1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone (PubChem CID 134402275) has the molecular formula C22H34N6O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone
PubChem CID134402275
Molecular FormulaC22H34N6O3S
Molecular Weight462.62 g/mol
Exact Mass462.24
IUPAC Name1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone
SMILESCCc1n[nH]c2c1CN(C(=O)COC)CC(CC(S)c1n[nH]c3c1CN(CCOC)C3)C2
InChIInChI=1S/C22H34N6O3S/c1-4-17-15-11-28(21(29)13-31-3)9-14(7-18(15)24-23-17)8-20(32)22-16-10-27(5-6-30-2)12-19(16)25-26-22/h14,20,32H,4-13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyGPODIKQTCKCIMY-UHFFFAOYSA-N
XLogP1.87
TPSA99.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone with MolForge

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Related Compounds

5-(2-methoxyethyl)-3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole;5-(2-methoxyethyl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine;5-(2-methoxyethyl)-3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;6-(2-methoxyethyl)-3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;2-methoxy-1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-methoxy-1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)ethanone;2-methoxy-1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone;2-methoxy-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone;5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine;6-(oxetan-3-yl)-3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine;1-(3-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;1-(3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl)propan-1-one;1-(3-propan-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one;3,3,3-trifluoro-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 160669195
3-ethyl-5-(methoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 118493373
2-(3-ethyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazol-5-yl)acetic acid
CID 82401229
6-(2-methoxyethyl)-3-[(methyldisulfanyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
CID 129081891
3-ethyl-5-(methoxymethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
CID 144718796
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
CID 118483498
5-tert-butylsulfonyl-3-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 118493359
5-[3-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 70739520
1-[(3R)-3-ethylpiperidin-1-yl]-2-methoxyethanone
CID 155354237
1-(3-ethyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2,2-dimethylpropan-1-one
CID 118493473
5-(2-methoxyacetyl)-N-pentyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46076223
[4-(2-ethyl-3-fluorophenyl)piperidin-1-yl]-[6-(2-methoxyethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 170244019

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone (CID 134402275) is 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone is CCc1n[nH]c2c1CN(C(=O)COC)CC(CC(S)c1n[nH]c3c1CN(CCOC)C3)C2.
What is the InChIKey of 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone?
The InChIKey is GPODIKQTCKCIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3S/c1-4-17-15-11-28(21(29)13-31-3)9-14(7-18(15)24-23-17)8-20(32)22-16-10-27(5-6-30-2)12-19(16)25-26-22/h14,20,32H,4-13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone?
1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone has a molecular weight of 462.62 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-7-[2-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-2-sulfanylethyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone is sourced from PubChem (CID 134402275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).