N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide

C23H27FN4O2 — CID 95755621

IUPACN-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccccc1OCn1ccc(C(=O)N[C@H](CCN(C)C)c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN4O2/c1-17-6-4-5-7-22(17)30-16-28-15-13-21(26-28)23(29)25-20(12-14-27(2)3)18-8-10-19(24)11-9-18/h4-11,13,15,20H,12,14,16H2,1-3H3,(H,25,29)/t20-/m1/s1
InChIKeyKKPNZKMDZOLAPV-HXUWFJFHSA-N
MW410.49 g/mol
LogP3.79
Rot. Bonds9

About N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide

N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 95755621) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID95755621
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC NameN-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccccc1OCn1ccc(C(=O)N[C@H](CCN(C)C)c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN4O2/c1-17-6-4-5-7-22(17)30-16-28-15-13-21(26-28)23(29)25-20(12-14-27(2)3)18-8-10-19(24)11-9-18/h4-11,13,15,20H,12,14,16H2,1-3H3,(H,25,29)/t20-/m1/s1
InChIKeyKKPNZKMDZOLAPV-HXUWFJFHSA-N
XLogP3.79
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 95755621) is N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccccc1OCn1ccc(C(=O)N[C@H](CCN(C)C)c2ccc(F)cc2)n1.
What is the InChIKey of N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is KKPNZKMDZOLAPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-17-6-4-5-7-22(17)30-16-28-15-13-21(26-28)23(29)25-20(12-14-27(2)3)18-8-10-19(24)11-9-18/h4-11,13,15,20H,12,14,16H2,1-3H3,(H,25,29)/t20-/m1/s1.
What are the key properties of N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide?
N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 410.49 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 95755621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).