ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C25H33N5O4 — CID 146485860

IUPACethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1
InChIInChI=1S/C25H33N5O4/c1-2-34-25(32)29-13-9-18(10-14-29)22-19(8-7-17-11-15-33-16-12-17)23(31)30(28-22)24-26-20-5-3-4-6-21(20)27-24/h3-6,17-18,28H,2,7-16H2,1H3,(H,26,27)
InChIKeyMFAPHOIWNCWUJS-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.74
Rot. Bonds6

About ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146485860) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID146485860
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Nameethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1
InChIInChI=1S/C25H33N5O4/c1-2-34-25(32)29-13-9-18(10-14-29)22-19(8-7-17-11-15-33-16-12-17)23(31)30(28-22)24-26-20-5-3-4-6-21(20)27-24/h3-6,17-18,28H,2,7-16H2,1H3,(H,26,27)
InChIKeyMFAPHOIWNCWUJS-UHFFFAOYSA-N
XLogP3.74
TPSA105.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146485860) is ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.
What is the InChIKey of ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is MFAPHOIWNCWUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-2-34-25(32)29-13-9-18(10-14-29)22-19(8-7-17-11-15-33-16-12-17)23(31)30(28-22)24-26-20-5-3-4-6-21(20)27-24/h3-6,17-18,28H,2,7-16H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146485860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).