3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide

C21H20FN3O3 — CID 71788927

IUPAC3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1(O)CCOc2ccccc21
InChIInChI=1S/C21H20FN3O3/c1-25-18(12-17(24-25)14-6-8-15(22)9-7-14)20(26)23-13-21(27)10-11-28-19-5-3-2-4-16(19)21/h2-9,12,27H,10-11,13H2,1H3,(H,23,26)
InChIKeyYMOPOMFXICNTFH-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.63
Rot. Bonds4

About 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71788927) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide
PubChem CID71788927
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1(O)CCOc2ccccc21
InChIInChI=1S/C21H20FN3O3/c1-25-18(12-17(24-25)14-6-8-15(22)9-7-14)20(26)23-13-21(27)10-11-28-19-5-3-2-4-16(19)21/h2-9,12,27H,10-11,13H2,1H3,(H,23,26)
InChIKeyYMOPOMFXICNTFH-UHFFFAOYSA-N
XLogP2.63
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide (CID 71788927) is 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1(O)CCOc2ccccc21.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is YMOPOMFXICNTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-25-18(12-17(24-25)14-6-8-15(22)9-7-14)20(26)23-13-21(27)10-11-28-19-5-3-2-4-16(19)21/h2-9,12,27H,10-11,13H2,1H3,(H,23,26).
What are the key properties of 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71788927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).