ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate

C26H35N3O5 — CID 175167576

IUPACethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)cc2)C1
InChIInChI=1S/C26H35N3O5/c1-4-32-25(30)19-11-14-22(15-19)34-21-12-9-18(10-13-21)23-16-27-29(3)24(23)17-33-26(31)28(2)20-7-5-6-8-20/h9-10,12-13,16,19-20,22H,4-8,11,14-15,17H2,1-3H3
InChIKeyHTDQHXVZGSEUEV-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.71
Rot. Bonds8

About ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate

ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate (PubChem CID 175167576) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate
PubChem CID175167576
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nameethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)cc2)C1
InChIInChI=1S/C26H35N3O5/c1-4-32-25(30)19-11-14-22(15-19)34-21-12-9-18(10-13-21)23-16-27-29(3)24(23)17-33-26(31)28(2)20-7-5-6-8-20/h9-10,12-13,16,19-20,22H,4-8,11,14-15,17H2,1-3H3
InChIKeyHTDQHXVZGSEUEV-UHFFFAOYSA-N
XLogP4.71
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate (CID 175167576) is ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(-c3cnn(C)c3COC(=O)N(C)C3CCCC3)cc2)C1.
What is the InChIKey of ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate?
The InChIKey is HTDQHXVZGSEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-4-32-25(30)19-11-14-22(15-19)34-21-12-9-18(10-13-21)23-16-27-29(3)24(23)17-33-26(31)28(2)20-7-5-6-8-20/h9-10,12-13,16,19-20,22H,4-8,11,14-15,17H2,1-3H3.
What are the key properties of ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate?
ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 175167576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).