methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate

C26H28N6O3 — CID 89462836

IUPACmethyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C26H28N6O3/c1-35-25(34)21-10-6-5-7-19(21)17-31-15-12-26(11-14-27,13-16-31)32-18-22(23(28)33)24(30-32)29-20-8-3-2-4-9-20/h2-10,18H,11-13,15-17H2,1H3,(H2,28,33)(H,29,30)
InChIKeyWZDZDLVLAONRBR-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.42
Rot. Bonds8

About methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate

methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 89462836) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate
PubChem CID89462836
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Namemethyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C26H28N6O3/c1-35-25(34)21-10-6-5-7-19(21)17-31-15-12-26(11-14-27,13-16-31)32-18-22(23(28)33)24(30-32)29-20-8-3-2-4-9-20/h2-10,18H,11-13,15-17H2,1H3,(H2,28,33)(H,29,30)
InChIKeyWZDZDLVLAONRBR-UHFFFAOYSA-N
XLogP3.42
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate (CID 89462836) is methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1.
What is the InChIKey of methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is WZDZDLVLAONRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-35-25(34)21-10-6-5-7-19(21)17-31-15-12-26(11-14-27,13-16-31)32-18-22(23(28)33)24(30-32)29-20-8-3-2-4-9-20/h2-10,18H,11-13,15-17H2,1H3,(H2,28,33)(H,29,30).
What are the key properties of methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate?
methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 472.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 89462836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).