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

C24H20Cl2FN3O3 — CID 122492583

IUPACmethyl 4-[6-chloro-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(Cl)C3)c(F)c1
InChIInChI=1S/C24H20Cl2FN3O3/c1-33-24(32)14-7-8-16(19(27)11-14)22-17-9-10-29(26)12-20(17)30(28-22)23(31)21-15(13-5-6-13)3-2-4-18(21)25/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKeyDDIDLVDLZXHNLL-UHFFFAOYSA-N
MW488.35 g/mol
LogP5.21
Rot. Bonds4

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

methyl 4-[6-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 122492583) has the molecular formula C24H20Cl2FN3O3 and a molecular weight of 488.35 g/mol. Its IUPAC name is methyl 4-[6-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
PubChem CID122492583
Molecular FormulaC24H20Cl2FN3O3
Molecular Weight488.35 g/mol
Exact Mass487.09
IUPAC Namemethyl 4-[6-chloro-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(Cl)C3)c(F)c1
InChIInChI=1S/C24H20Cl2FN3O3/c1-33-24(32)14-7-8-16(19(27)11-14)22-17-9-10-29(26)12-20(17)30(28-22)23(31)21-15(13-5-6-13)3-2-4-18(21)25/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
InChIKeyDDIDLVDLZXHNLL-UHFFFAOYSA-N
XLogP5.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.35
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-chloro-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-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate (CID 122492583) is methyl 4-[6-chloro-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-chloro-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-chloro-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(Cl)C3)c(F)c1.
What is the InChIKey of methyl 4-[6-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is DDIDLVDLZXHNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O3/c1-33-24(32)14-7-8-16(19(27)11-14)22-17-9-10-29(26)12-20(17)30(28-22)23(31)21-15(13-5-6-13)3-2-4-18(21)25/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3.
What are the key properties of methyl 4-[6-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[6-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 488.35 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-chloro-1-(2-chloro-6-cyclopropylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 122492583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).