N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide

C21H20FN3O2 — CID 40780446

IUPACN-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2ccco2)C1
InChIInChI=1S/C21H20FN3O2/c1-13-20(14(2)25(24-13)18-9-6-16(22)7-10-18)15-5-8-17(12-15)23-21(26)19-4-3-11-27-19/h3-11,15,17H,12H2,1-2H3,(H,23,26)/t15-,17-/m1/s1
InChIKeyFLASPQXIMAPXIV-NVXWUHKLSA-N
MW365.41 g/mol
LogP4.06
Rot. Bonds4

About N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide

N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide (PubChem CID 40780446) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide
PubChem CID40780446
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC NameN-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2ccco2)C1
InChIInChI=1S/C21H20FN3O2/c1-13-20(14(2)25(24-13)18-9-6-16(22)7-10-18)15-5-8-17(12-15)23-21(26)19-4-3-11-27-19/h3-11,15,17H,12H2,1-2H3,(H,23,26)/t15-,17-/m1/s1
InChIKeyFLASPQXIMAPXIV-NVXWUHKLSA-N
XLogP4.06
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide?
The IUPAC name of N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide (CID 40780446) is N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide?
The canonical SMILES for N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2ccco2)C1.
What is the InChIKey of N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide?
The InChIKey is FLASPQXIMAPXIV-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-13-20(14(2)25(24-13)18-9-6-16(22)7-10-18)15-5-8-17(12-15)23-21(26)19-4-3-11-27-19/h3-11,15,17H,12H2,1-2H3,(H,23,26)/t15-,17-/m1/s1.
What are the key properties of N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide?
N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]furan-2-carboxamide is sourced from PubChem (CID 40780446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).