4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide

C22H29N5O2 — CID 24791037

IUPAC4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide
SMILESC=CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H29N5O2/c1-2-14-23-22(29)26-16-12-19(13-17-26)27-20(11-15-24-27)25-21(28)10-6-9-18-7-4-3-5-8-18/h2-5,7-8,11,15,19H,1,6,9-10,12-14,16-17H2,(H,23,29)(H,25,28)
InChIKeyKXCBCSIPMOTRRG-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.38
Rot. Bonds8

About 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide

4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide (PubChem CID 24791037) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide
PubChem CID24791037
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide
SMILESC=CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H29N5O2/c1-2-14-23-22(29)26-16-12-19(13-17-26)27-20(11-15-24-27)25-21(28)10-6-9-18-7-4-3-5-8-18/h2-5,7-8,11,15,19H,1,6,9-10,12-14,16-17H2,(H,23,29)(H,25,28)
InChIKeyKXCBCSIPMOTRRG-UHFFFAOYSA-N
XLogP3.38
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
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 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide (CID 24791037) is 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide is C=CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide?
The InChIKey is KXCBCSIPMOTRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-14-23-22(29)26-16-12-19(13-17-26)27-20(11-15-24-27)25-21(28)10-6-9-18-7-4-3-5-8-18/h2-5,7-8,11,15,19H,1,6,9-10,12-14,16-17H2,(H,23,29)(H,25,28).
What are the key properties of 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide?
4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-phenylbutanoylamino)pyrazol-1-yl]-N-prop-2-enylpiperidine-1-carboxamide is sourced from PubChem (CID 24791037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).