3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide

C21H22FN3O — CID 45249801

IUPAC3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
SMILESCc1cc(CN(C)C(=O)CC(c2ccccc2)c2ccccc2F)n[nH]1
InChIInChI=1S/C21H22FN3O/c1-15-12-17(24-23-15)14-25(2)21(26)13-19(16-8-4-3-5-9-16)18-10-6-7-11-20(18)22/h3-12,19H,13-14H2,1-2H3,(H,23,24)
InChIKeyCNMCMQBRDOTIMG-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.04
Rot. Bonds6

About 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide

3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide (PubChem CID 45249801) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
PubChem CID45249801
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
SMILESCc1cc(CN(C)C(=O)CC(c2ccccc2)c2ccccc2F)n[nH]1
InChIInChI=1S/C21H22FN3O/c1-15-12-17(24-23-15)14-25(2)21(26)13-19(16-8-4-3-5-9-16)18-10-6-7-11-20(18)22/h3-12,19H,13-14H2,1-2H3,(H,23,24)
InChIKeyCNMCMQBRDOTIMG-UHFFFAOYSA-N
XLogP4.04
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide?
The IUPAC name of 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide (CID 45249801) is 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide is Cc1cc(CN(C)C(=O)CC(c2ccccc2)c2ccccc2F)n[nH]1.
What is the InChIKey of 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide?
The InChIKey is CNMCMQBRDOTIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-15-12-17(24-23-15)14-25(2)21(26)13-19(16-8-4-3-5-9-16)18-10-6-7-11-20(18)22/h3-12,19H,13-14H2,1-2H3,(H,23,24).
What are the key properties of 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide?
3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide has a molecular weight of 351.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 45249801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).