N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide

C18H23FN4O2 — CID 166244177

IUPACN-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide
SMILESCN1CCC(N(Cc2ccccc2F)C(=O)c2cc(=O)n(C)[nH]2)CC1
InChIInChI=1S/C18H23FN4O2/c1-21-9-7-14(8-10-21)23(12-13-5-3-4-6-15(13)19)18(25)16-11-17(24)22(2)20-16/h3-6,11,14,20H,7-10,12H2,1-2H3
InChIKeyMHEKODDMFKRUHF-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.59
Rot. Bonds4

About N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide

N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide (PubChem CID 166244177) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide
PubChem CID166244177
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC NameN-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide
SMILESCN1CCC(N(Cc2ccccc2F)C(=O)c2cc(=O)n(C)[nH]2)CC1
InChIInChI=1S/C18H23FN4O2/c1-21-9-7-14(8-10-21)23(12-13-5-3-4-6-15(13)19)18(25)16-11-17(24)22(2)20-16/h3-6,11,14,20H,7-10,12H2,1-2H3
InChIKeyMHEKODDMFKRUHF-UHFFFAOYSA-N
XLogP1.59
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide (CID 166244177) is N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide is CN1CCC(N(Cc2ccccc2F)C(=O)c2cc(=O)n(C)[nH]2)CC1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide?
The InChIKey is MHEKODDMFKRUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-21-9-7-14(8-10-21)23(12-13-5-3-4-6-15(13)19)18(25)16-11-17(24)22(2)20-16/h3-6,11,14,20H,7-10,12H2,1-2H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide?
N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-methyl-N-(1-methylpiperidin-4-yl)-3-oxo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166244177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).