methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate

C20H25N5O2 — CID 70750404

IUPACmethyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cn1
InChIInChI=1S/C20H25N5O2/c1-27-19(26)8-10-25-13-15(11-21-25)12-24-9-4-5-16(14-24)20-22-17-6-2-3-7-18(17)23-20/h2-3,6-7,11,13,16H,4-5,8-10,12,14H2,1H3,(H,22,23)
InChIKeyBIRYDSDBHFZMAB-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.70
Rot. Bonds6

About methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate

methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate (PubChem CID 70750404) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate
PubChem CID70750404
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Namemethyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate
SMILESCOC(=O)CCn1cc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cn1
InChIInChI=1S/C20H25N5O2/c1-27-19(26)8-10-25-13-15(11-21-25)12-24-9-4-5-16(14-24)20-22-17-6-2-3-7-18(17)23-20/h2-3,6-7,11,13,16H,4-5,8-10,12,14H2,1H3,(H,22,23)
InChIKeyBIRYDSDBHFZMAB-UHFFFAOYSA-N
XLogP2.70
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate with MolForge

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Related Compounds

methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 94179831
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
CID 42934572
2-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802957
4-[[3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75131931
4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]-2-methyl-1,3-oxazole
CID 70723239
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 56785945
2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95619483

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate (CID 70750404) is methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate is COC(=O)CCn1cc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cn1.
What is the InChIKey of methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate?
The InChIKey is BIRYDSDBHFZMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-27-19(26)8-10-25-13-15(11-21-25)12-24-9-4-5-16(14-24)20-22-17-6-2-3-7-18(17)23-20/h2-3,6-7,11,13,16H,4-5,8-10,12,14H2,1H3,(H,22,23).
What are the key properties of methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate?
methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate has a molecular weight of 367.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 70750404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).