N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide

C17H13FN4O3 — CID 166404947

IUPACN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cc(-c3ccoc3)n[nH]2)ccc1F
InChIInChI=1S/C17H13FN4O3/c1-2-16(23)20-14-7-11(3-4-12(14)18)19-17(24)15-8-13(21-22-15)10-5-6-25-9-10/h2-9H,1H2,(H,19,24)(H,20,23)(H,21,22)
InChIKeyPUYPYJGQWPKFLH-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.19
Rot. Bonds5

About N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 166404947) has the molecular formula C17H13FN4O3 and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID166404947
Molecular FormulaC17H13FN4O3
Molecular Weight340.31 g/mol
Exact Mass340.10
IUPAC NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cc(-c3ccoc3)n[nH]2)ccc1F
InChIInChI=1S/C17H13FN4O3/c1-2-16(23)20-14-7-11(3-4-12(14)18)19-17(24)15-8-13(21-22-15)10-5-6-25-9-10/h2-9H,1H2,(H,19,24)(H,20,23)(H,21,22)
InChIKeyPUYPYJGQWPKFLH-UHFFFAOYSA-N
XLogP3.19
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide (CID 166404947) is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2cc(-c3ccoc3)n[nH]2)ccc1F.
What is the InChIKey of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is PUYPYJGQWPKFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3/c1-2-16(23)20-14-7-11(3-4-12(14)18)19-17(24)15-8-13(21-22-15)10-5-6-25-9-10/h2-9H,1H2,(H,19,24)(H,20,23)(H,21,22).
What are the key properties of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide?
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 340.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(furan-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166404947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).