N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide

C22H25FN4O2 — CID 25284377

IUPACN-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OC)c(C)c1
InChIInChI=1S/C22H25FN4O2/c1-5-26(6-2)18-11-12-19(15(3)13-18)24-22(28)21-20(29-4)14-27(25-21)17-9-7-16(23)8-10-17/h7-14H,5-6H2,1-4H3,(H,24,28)
InChIKeyKBIPBAFALKJHIZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.43
Rot. Bonds7

About N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide

N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide (PubChem CID 25284377) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide
PubChem CID25284377
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OC)c(C)c1
InChIInChI=1S/C22H25FN4O2/c1-5-26(6-2)18-11-12-19(15(3)13-18)24-22(28)21-20(29-4)14-27(25-21)17-9-7-16(23)8-10-17/h7-14H,5-6H2,1-4H3,(H,24,28)
InChIKeyKBIPBAFALKJHIZ-UHFFFAOYSA-N
XLogP4.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide (CID 25284377) is N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide is CCN(CC)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)cc2OC)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide?
The InChIKey is KBIPBAFALKJHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-5-26(6-2)18-11-12-19(15(3)13-18)24-22(28)21-20(29-4)14-27(25-21)17-9-7-16(23)8-10-17/h7-14H,5-6H2,1-4H3,(H,24,28).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-1-(4-fluorophenyl)-4-methoxypyrazole-3-carboxamide is sourced from PubChem (CID 25284377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).