methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate

C26H23ClFN3O4 — CID 122458089

IUPACmethyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCN(C(C)=O)C3)c(F)c1
InChIInChI=1S/C26H23ClFN3O4/c1-14(32)30-11-10-19-22(13-30)31(25(33)23-17(15-6-7-15)4-3-5-20(23)27)29-24(19)18-9-8-16(12-21(18)28)26(34)35-2/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3
InChIKeyCZOQWWRWHBDQRW-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.60
Rot. Bonds4

About methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate

methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 122458089) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
PubChem CID122458089
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Namemethyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCN(C(C)=O)C3)c(F)c1
InChIInChI=1S/C26H23ClFN3O4/c1-14(32)30-11-10-19-22(13-30)31(25(33)23-17(15-6-7-15)4-3-5-20(23)27)29-24(19)18-9-8-16(12-21(18)28)26(34)35-2/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3
InChIKeyCZOQWWRWHBDQRW-UHFFFAOYSA-N
XLogP4.60
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate (CID 122458089) is methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCN(C(C)=O)C3)c(F)c1.
What is the InChIKey of methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is CZOQWWRWHBDQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c1-14(32)30-11-10-19-22(13-30)31(25(33)23-17(15-6-7-15)4-3-5-20(23)27)29-24(19)18-9-8-16(12-21(18)28)26(34)35-2/h3-5,8-9,12,15H,6-7,10-11,13H2,1-2H3.
What are the key properties of methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 495.94 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 122458089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).