tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

C25H32ClN5O3 — CID 146569096

IUPACtert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1
InChIInChI=1S/C25H32ClN5O3/c1-25(2,3)34-24(33)30-12-10-15(11-13-30)4-8-18-21(16-5-6-16)29-31(22(18)32)23-27-19-9-7-17(26)14-20(19)28-23/h7,9,14-16,29H,4-6,8,10-13H2,1-3H3,(H,27,28)
InChIKeyZHKPVJSDWVDRAI-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 146569096) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID146569096
Molecular FormulaC25H32ClN5O3
Molecular Weight486.02 g/mol
Exact Mass485.22
IUPAC Nametert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1
InChIInChI=1S/C25H32ClN5O3/c1-25(2,3)34-24(33)30-12-10-15(11-13-30)4-8-18-21(16-5-6-16)29-31(22(18)32)23-27-19-9-7-17(26)14-20(19)28-23/h7,9,14-16,29H,4-6,8,10-13H2,1-3H3,(H,27,28)
InChIKeyZHKPVJSDWVDRAI-UHFFFAOYSA-N
XLogP5.15
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 146569096) is tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is ZHKPVJSDWVDRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-25(2,3)34-24(33)30-12-10-15(11-13-30)4-8-18-21(16-5-6-16)29-31(22(18)32)23-27-19-9-7-17(26)14-20(19)28-23/h7,9,14-16,29H,4-6,8,10-13H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 486.02 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146569096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).