3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide

C22H29N5O3 — CID 121373036

IUPAC3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1
InChIInChI=1S/C22H29N5O3/c1-15(28)26-10-8-20-19(14-26)21(25-27(20)13-16-6-7-16)24-18-5-3-4-17(12-18)22(29)23-9-11-30-2/h3-5,12,16H,6-11,13-14H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyIMKSEBVXLVCTHC-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.32
Rot. Bonds8

About 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide

3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide (PubChem CID 121373036) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide
PubChem CID121373036
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1
InChIInChI=1S/C22H29N5O3/c1-15(28)26-10-8-20-19(14-26)21(25-27(20)13-16-6-7-16)24-18-5-3-4-17(12-18)22(29)23-9-11-30-2/h3-5,12,16H,6-11,13-14H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyIMKSEBVXLVCTHC-UHFFFAOYSA-N
XLogP2.32
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide (CID 121373036) is 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1.
What is the InChIKey of 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide?
The InChIKey is IMKSEBVXLVCTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15(28)26-10-8-20-19(14-26)21(25-27(20)13-16-6-7-16)24-18-5-3-4-17(12-18)22(29)23-9-11-30-2/h3-5,12,16H,6-11,13-14H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide?
3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide has a molecular weight of 411.51 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 121373036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).