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

C26H35N5O4 — CID 146568919

IUPACpropan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1
InChIInChI=1S/C26H35N5O4/c1-17(2)35-26(33)30-13-9-19(10-14-30)23-20(8-7-18-11-15-34-16-12-18)24(32)31(29-23)25-27-21-5-3-4-6-22(21)28-25/h3-6,17-19,29H,7-16H2,1-2H3,(H,27,28)
InChIKeyNNCSFDMECHZKPH-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.13
Rot. Bonds6

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

propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 146568919) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID146568919
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Namepropan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1
InChIInChI=1S/C26H35N5O4/c1-17(2)35-26(33)30-13-9-19(10-14-30)23-20(8-7-18-11-15-34-16-12-18)24(32)31(29-23)25-27-21-5-3-4-6-22(21)28-25/h3-6,17-19,29H,7-16H2,1-2H3,(H,27,28)
InChIKeyNNCSFDMECHZKPH-UHFFFAOYSA-N
XLogP4.13
TPSA105.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 146568919) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.
What is the InChIKey of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is NNCSFDMECHZKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-17(2)35-26(33)30-13-9-19(10-14-30)23-20(8-7-18-11-15-34-16-12-18)24(32)31(29-23)25-27-21-5-3-4-6-22(21)28-25/h3-6,17-19,29H,7-16H2,1-2H3,(H,27,28).
What are the key properties of propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
propan-2-yl 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 481.60 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 146568919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).