N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide

C22H22FN3O3 — CID 24791056

IUPACN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1OC
InChIInChI=1S/C22H22FN3O3/c1-28-20-11-10-14(12-21(20)29-2)22(27)25-17-7-5-9-18-15(17)13-24-26(18)19-8-4-3-6-16(19)23/h3-4,6,8,10-13,17H,5,7,9H2,1-2H3,(H,25,27)
InChIKeyWIIFHHAHQYCEOW-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.84
Rot. Bonds5

About N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide

N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide (PubChem CID 24791056) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide
PubChem CID24791056
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1OC
InChIInChI=1S/C22H22FN3O3/c1-28-20-11-10-14(12-21(20)29-2)22(27)25-17-7-5-9-18-15(17)13-24-26(18)19-8-4-3-6-16(19)23/h3-4,6,8,10-13,17H,5,7,9H2,1-2H3,(H,25,27)
InChIKeyWIIFHHAHQYCEOW-UHFFFAOYSA-N
XLogP3.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide (CID 24791056) is N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)cc1OC.
What is the InChIKey of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide?
The InChIKey is WIIFHHAHQYCEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-28-20-11-10-14(12-21(20)29-2)22(27)25-17-7-5-9-18-15(17)13-24-26(18)19-8-4-3-6-16(19)23/h3-4,6,8,10-13,17H,5,7,9H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide?
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide has a molecular weight of 395.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 24791056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).