1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide

C22H22N4O3 — CID 175114357

IUPAC1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccco1
InChIInChI=1S/C22H22N4O3/c23-22(28)18-9-4-5-13-25(18)20(27)12-11-16-15-26(17-7-2-1-3-8-17)24-21(16)19-10-6-14-29-19/h1-3,6-8,10-12,14-15,18H,4-5,9,13H2,(H2,23,28)/b12-11+
InChIKeyCEJDHHKSKHLAJY-VAWYXSNFSA-N
MW390.44 g/mol
LogP3.01
Rot. Bonds5

About 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide

1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide (PubChem CID 175114357) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
PubChem CID175114357
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
SMILESNC(=O)C1CCCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccco1
InChIInChI=1S/C22H22N4O3/c23-22(28)18-9-4-5-13-25(18)20(27)12-11-16-15-26(17-7-2-1-3-8-17)24-21(16)19-10-6-14-29-19/h1-3,6-8,10-12,14-15,18H,4-5,9,13H2,(H2,23,28)/b12-11+
InChIKeyCEJDHHKSKHLAJY-VAWYXSNFSA-N
XLogP3.01
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide?
The IUPAC name of 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide (CID 175114357) is 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide?
The canonical SMILES for 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide is NC(=O)C1CCCCN1C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccco1.
What is the InChIKey of 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide?
The InChIKey is CEJDHHKSKHLAJY-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-22(28)18-9-4-5-13-25(18)20(27)12-11-16-15-26(17-7-2-1-3-8-17)24-21(16)19-10-6-14-29-19/h1-3,6-8,10-12,14-15,18H,4-5,9,13H2,(H2,23,28)/b12-11+.
What are the key properties of 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide?
1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide is sourced from PubChem (CID 175114357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).