methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

C21H27IN4O3 — CID 14879867

IUPACmethyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cc(I)cn2)CC1
InChIInChI=1S/C21H27IN4O3/c1-3-19(27)26(18-7-5-4-6-8-18)21(20(28)29-2)9-11-24(12-10-21)13-14-25-16-17(22)15-23-25/h4-8,15-16H,3,9-14H2,1-2H3
InChIKeyHVJHKDRNPATFJO-UHFFFAOYSA-N
MW510.38 g/mol
LogP2.94
Rot. Bonds7

About methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 14879867) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID14879867
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC Namemethyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cc(I)cn2)CC1
InChIInChI=1S/C21H27IN4O3/c1-3-19(27)26(18-7-5-4-6-8-18)21(20(28)29-2)9-11-24(12-10-21)13-14-25-16-17(22)15-23-25/h4-8,15-16H,3,9-14H2,1-2H3
InChIKeyHVJHKDRNPATFJO-UHFFFAOYSA-N
XLogP2.94
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 14879867) is methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cc(I)cn2)CC1.
What is the InChIKey of methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is HVJHKDRNPATFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27IN4O3/c1-3-19(27)26(18-7-5-4-6-8-18)21(20(28)29-2)9-11-24(12-10-21)13-14-25-16-17(22)15-23-25/h4-8,15-16H,3,9-14H2,1-2H3.
What are the key properties of methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 510.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-iodopyrazol-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 14879867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).